2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine

C9H12N2 — CID 170977370

IUPAC2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine
SMILES[H]/N=C/C(=C)C1CCC=CC=N1
InChIInChI=1S/C9H12N2/c1-8(7-10)9-5-3-2-4-6-11-9/h2,4,6-7,9-10H,1,3,5H2/b10-7+
InChIKeyVYKGUXXHALQTDB-JXMROGBWSA-N
MW148.21 g/mol
LogP1.98
Rot. Bonds2

About 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine

2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine (PubChem CID 170977370) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine
PubChem CID170977370
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine
SMILES[H]/N=C/C(=C)C1CCC=CC=N1
InChIInChI=1S/C9H12N2/c1-8(7-10)9-5-3-2-4-6-11-9/h2,4,6-7,9-10H,1,3,5H2/b10-7+
InChIKeyVYKGUXXHALQTDB-JXMROGBWSA-N
XLogP1.98
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine 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

4,5,8,8a-Tetrahydropyrrolo[2,3-c]azepine
CID 91011601
7,9a-dihydro-3H-1,4-benzodiazepine
CID 123727410
(Z)-2-(2,3-dihydropyridin-2-ylmethyl)-N-methylbut-2-en-1-imine
CID 124182763
(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine
CID 126763419
(Z)-N',2-dimethylidenehept-5-ene-1,7-diimine
CID 167108316
(Z)-3-(ethyliminomethyl)hept-2-en-4-amine
CID 142531750

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine?
The IUPAC name of 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine (CID 170977370) is 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine.
What is the SMILES notation for 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine?
The canonical SMILES for 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine is [H]/N=C/C(=C)C1CCC=CC=N1.
What is the InChIKey of 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine?
The InChIKey is VYKGUXXHALQTDB-JXMROGBWSA-N. The full InChI is InChI=1S/C9H12N2/c1-8(7-10)9-5-3-2-4-6-11-9/h2,4,6-7,9-10H,1,3,5H2/b10-7+.
What are the key properties of 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine?
2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine has a molecular weight of 148.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-azepin-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 170977370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).