Monomers
Crotononitrile
Identifiers
IUPAC name
(E)-but-2-enenitrile
InchI
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
InchI Key
NKKMVIVFRUYPLQ-NSCUHMNNSA-N
SMILES
C/C=C/C#N
Canonical SMILES
CC=CC#N
Isomeric SMILES
C/C=C/C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H5N
Heavy Atom Count
5
Molecular Weight
67.091
Exact Molecular Weight
67.0422
Valence Electrons
26
Radical Electrons
0
tPSA
23.79
MolLogP
1.0861
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
-1.5193 -0.1518 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -0.3919 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 0.4469 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 0.2320 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 0.0499 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 0.2753 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -1.0985 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7252 0.5758 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 -1.2863 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 1.3488 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 3 0
1 6 1 0
1 7 1 0
1 8 1 0
2 9 1 0
3 10 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers