2-chloro-1-azacyclohepta-1,3,4,6-tetraene

C6H4ClN — CID 91547907

IUPAC2-chloro-1-azacyclohepta-1,3,4,6-tetraene
SMILESClC1=NC=CC=C=C1
InChIInChI=1S/C6H4ClN/c7-6-4-2-1-3-5-8-6/h1,3-5H
InChIKeyYYSFPCZLNMJDQP-UHFFFAOYSA-N
MW125.56 g/mol
LogP1.86
Rot. Bonds

About 2-chloro-1-azacyclohepta-1,3,4,6-tetraene

2-chloro-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 91547907) has the molecular formula C6H4ClN and a molecular weight of 125.56 g/mol. Its IUPAC name is 2-chloro-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name2-chloro-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID91547907
Molecular FormulaC6H4ClN
Molecular Weight125.56 g/mol
Exact Mass125.00
IUPAC Name2-chloro-1-azacyclohepta-1,3,4,6-tetraene
SMILESClC1=NC=CC=C=C1
InChIInChI=1S/C6H4ClN/c7-6-4-2-1-3-5-8-6/h1,3-5H
InChIKeyYYSFPCZLNMJDQP-UHFFFAOYSA-N
XLogP1.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.56
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-chloro-1-azacyclohepta-1,3,4,6-tetraene 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

1-Azacyclohepta-2,4,5,7-tetraene
CID 71367422
N-[(1Z)-3-fluorobuta-1,3-dienyl]ethanimidoyl chloride
CID 174320512
5-Chloro-1,2-didehydro-1h-azepine
CID 86126787
N-[(1Z)-buta-1,3-dienyl]ethanimidoyl chloride
CID 89056970
(E)-3-chloro-N-ethenylbut-2-enimidoyl chloride
CID 89969445
N-[(Z)-prop-1-enyl]ethanimidoyl chloride
CID 117665170
N-(1-chloroethenyl)prop-2-en-1-imine
CID 123197814
N-[(Z)-prop-1-enyl]prop-2-enimidoyl chloride
CID 123302695
N-prop-1-enylbut-2-enimidoyl chloride
CID 123346450
N-ethenylprop-2-enimidoyl chloride
CID 123843883
N-prop-1-enylprop-2-enimidoyl chloride
CID 123895156
(Z)-N-(1-chloroethenyl)prop-2-en-1-imine
CID 134289449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 2-chloro-1-azacyclohepta-1,3,4,6-tetraene (CID 91547907) is 2-chloro-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 2-chloro-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 2-chloro-1-azacyclohepta-1,3,4,6-tetraene is ClC1=NC=CC=C=C1.
What is the InChIKey of 2-chloro-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is YYSFPCZLNMJDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN/c7-6-4-2-1-3-5-8-6/h1,3-5H.
What are the key properties of 2-chloro-1-azacyclohepta-1,3,4,6-tetraene?
2-chloro-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 125.56 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 91547907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).