Monomers
1-Hexylpyrrole-2,5-dione
Identifiers
IUPAC name
1-hexylpyrrole-2,5-dione
InchI
InChI=1S/C10H15NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7H,2-5,8H2,1H3
InchI Key
FBPVUBVZRPURIU-UHFFFAOYSA-N
SMILES
CCCCCCN1C(=O)C=CC1=O
Canonical SMILES
CCCCCCN1C(=O)C=CC1=O
Isomeric SMILES
CCCCCCN1C(=O)C=CC1=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H15NO2
Heavy Atom Count
13
Molecular Weight
181.235
Exact Molecular Weight
181.1103
Valence Electrons
72
Radical Electrons
0
tPSA
37.38
MolLogP
1.4917
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
28 28 0 0 0 0 0 0 0 0999 V2000
2.9978 0.9525 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 -0.2510 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 -1.3542 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -1.1367 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 -0.0963 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 0.0009 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 0.3252 -0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6191 -0.6395 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5547 -1.9001 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 0.0560 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 1.3576 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 1.5925 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 2.6883 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 1.2908 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 1.8536 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 0.7191 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -0.6816 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 0.1361 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 -1.7466 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 -2.2410 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 -0.9004 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 -2.0899 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 0.8992 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -0.3508 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 0.7516 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 -0.9936 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9611 -0.3852 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 2.1435 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 7 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
3 19 1 0
3 20 1 0
4 21 1 0
4 22 1 0
5 23 1 0
5 24 1 0
6 25 1 0
6 26 1 0
10 27 1 0
11 28 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers