2-chloro-3H-azepine

C6H6ClN — CID 123392329

IUPAC2-chloro-3H-azepine
SMILESClC1=NC=CC=CC1
InChIInChI=1S/C6H6ClN/c7-6-4-2-1-3-5-8-6/h1-3,5H,4H2
InChIKeyZZYZBBGEMVMTIG-UHFFFAOYSA-N
MW127.57 g/mol
LogP2.10
Rot. Bonds

About 2-chloro-3H-azepine

2-chloro-3H-azepine (PubChem CID 123392329) has the molecular formula C6H6ClN and a molecular weight of 127.57 g/mol. Its IUPAC name is 2-chloro-3H-azepine.

Molecular Properties

Compound Name2-chloro-3H-azepine
PubChem CID123392329
Molecular FormulaC6H6ClN
Molecular Weight127.57 g/mol
Exact Mass127.02
IUPAC Name2-chloro-3H-azepine
SMILESClC1=NC=CC=CC1
InChIInChI=1S/C6H6ClN/c7-6-4-2-1-3-5-8-6/h1-3,5H,4H2
InChIKeyZZYZBBGEMVMTIG-UHFFFAOYSA-N
XLogP2.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.57
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine
CID 21672373
2-chloro-6-fluoro-3H-azepine
CID 123178844
2-deuterio-3H-azepine
CID 56631948
6-bromo-2-chloro-3H-azepine
CID 68289345
7-chloro-3H-azepine
CID 90899563
6-chloro-3H-azepine
CID 123518632
4-chloro-3H-azepine
CID 129041524
2,4-dideuterio-3H-azepine
CID 152115294
CID 173994220
CID 173994220
2-Chloro-3,4-dihydroazocine
CID 174413542
3-(Chloromethyl)-1-azacyclohepta-1,2,4,6-tetraene
CID 101120034

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3H-azepine?
The IUPAC name of 2-chloro-3H-azepine (CID 123392329) is 2-chloro-3H-azepine.
What is the SMILES notation for 2-chloro-3H-azepine?
The canonical SMILES for 2-chloro-3H-azepine is ClC1=NC=CC=CC1.
What is the InChIKey of 2-chloro-3H-azepine?
The InChIKey is ZZYZBBGEMVMTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN/c7-6-4-2-1-3-5-8-6/h1-3,5H,4H2.
What are the key properties of 2-chloro-3H-azepine?
2-chloro-3H-azepine has a molecular weight of 127.57 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3H-azepine is sourced from PubChem (CID 123392329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).