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
4.7154 0.9276 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 -0.1342 -0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 0.0435 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 1.1871 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 -1.0034 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -2.1630 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 -0.7707 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -0.4200 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 -0.3644 -0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2946 -0.1553 1.1129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 0.1768 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 0.0308 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 0.3890 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7090 0.8883 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6874 1.0481 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 0.6996 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 1.6278 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 0.4821 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 1.4207 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9246 -2.3320 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -2.9976 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 0.0098 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -1.6935 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 -0.2150 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 -0.3676 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 0.2540 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5953 1.1666 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 1.4533 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 0.8114 2.1151 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