Monomers
Methyl 4-anilino-2-methylidene-4-oxobutanoate
Identifiers
IUPAC name
methyl 4-anilino-2-methylidene-4-oxobutanoate
InchI
InChI=1S/C12H13NO3/c1-9(12(15)16-2)8-11(14)13-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,14)
InchI Key
KGFLFKGEHGJTEO-UHFFFAOYSA-N
SMILES
COC(=O)C(=C)CC(=O)Nc1ccccc1
Canonical SMILES
COC(=O)C(=C)CC(=O)NC1=CC=CC=C1
Isomeric SMILES
COC(=O)C(=C)CC(=O)NC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H13NO3
Heavy Atom Count
16
Molecular Weight
219.24
Exact Molecular Weight
219.0895
Valence Electrons
84
Radical Electrons
0
tPSA
55.4
MolLogP
1.7444
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
6.0619 0.4645 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 0.2074 0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 0.3715 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 0.7814 -1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 0.0582 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -0.3643 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 0.2664 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -0.0129 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -0.4161 1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 0.1641 -0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -0.0587 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -0.2680 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 -0.4973 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -0.5287 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0103 -0.3181 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 -0.0926 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 1.1312 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6318 0.9876 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5889 -0.4693 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5547 -0.6356 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 -0.4642 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1176 1.3502 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 -0.2787 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 0.5075 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 -0.2473 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 -0.6619 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5098 -0.7108 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7485 -0.3365 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 0.0712 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
5 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
1 17 1 0
1 18 1 0
1 19 1 0
6 20 1 0
6 21 1 0
7 22 1 0
7 23 1 0
10 24 1 0
12 25 1 0
13 26 1 0
14 27 1 0
15 28 1 0
16 29 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers