(4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine

C12H13N — CID 135225317

IUPAC(4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine
SMILESC=C/C=C1/C=CN=CC/C1=C/C=C
InChIInChI=1S/C12H13N/c1-3-5-11-7-9-13-10-8-12(11)6-4-2/h3-7,9-10H,1-2,8H2/b11-5-,12-6-
InChIKeyMIBRHELQWFTUOR-CBIKUMSCSA-N
MW171.24 g/mol
LogP3.20
Rot. Bonds2

About (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine

(4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine (PubChem CID 135225317) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine.

Molecular Properties

Compound Name(4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine
PubChem CID135225317
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine
SMILESC=C/C=C1/C=CN=CC/C1=C/C=C
InChIInChI=1S/C12H13N/c1-3-5-11-7-9-13-10-8-12(11)6-4-2/h3-7,9-10H,1-2,8H2/b11-5-,12-6-
InChIKeyMIBRHELQWFTUOR-CBIKUMSCSA-N
XLogP3.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-Azepine
CID 21672373
Benzazocine
CID 19879720
2H-1,4-Benzodiazepine
CID 21162934
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
CID 142943295
3-Fluoro-3,5-dimethylazepine
CID 143462932
(4E)-N-ethenyl-4-fluoro-6-methyl-2,3-dimethylidenehepta-4,6-dien-1-imine
CID 143759855
(4E)-4-[(3Z,5Z)-7-fluoro-3-methyl-2-methylidenehepta-3,5-dienylidene]-3H-pyridine
CID 156341896
3-Fluoro-3-methyl-5-propan-2-ylazepine
CID 178743469
2,5-dimethyl-3H-azepine
CID 11819081
(1Z,4Z,6Z)-3-benzazocine
CID 23636835
5-ethyl-6-fluoro-3H-azepine
CID 172369735
3,6-dimethyl-3H-azepine
CID 10103165

Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine?
The IUPAC name of (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine (CID 135225317) is (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine.
What is the SMILES notation for (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine?
The canonical SMILES for (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine is C=C/C=C1/C=CN=CC/C1=C/C=C.
What is the InChIKey of (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine?
The InChIKey is MIBRHELQWFTUOR-CBIKUMSCSA-N. The full InChI is InChI=1S/C12H13N/c1-3-5-11-7-9-13-10-8-12(11)6-4-2/h3-7,9-10H,1-2,8H2/b11-5-,12-6-.
What are the key properties of (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine?
(4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine has a molecular weight of 171.24 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-4,5-bis(prop-2-enylidene)-3H-azepine is sourced from PubChem (CID 135225317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).