4-chloro-3H-azepine

C6H6ClN — CID 129041524

IUPAC4-chloro-3H-azepine
SMILESClC1=CC=CN=CC1
InChIInChI=1S/C6H6ClN/c7-6-2-1-4-8-5-3-6/h1-2,4-5H,3H2
InChIKeyKDKMAZGJAQBTIO-UHFFFAOYSA-N
MW127.57 g/mol
LogP2.10
Rot. Bonds

About 4-chloro-3H-azepine

4-chloro-3H-azepine (PubChem CID 129041524) has the molecular formula C6H6ClN and a molecular weight of 127.57 g/mol. Its IUPAC name is 4-chloro-3H-azepine.

Molecular Properties

Compound Name4-chloro-3H-azepine
PubChem CID129041524
Molecular FormulaC6H6ClN
Molecular Weight127.57 g/mol
Exact Mass127.02
IUPAC Name4-chloro-3H-azepine
SMILESClC1=CC=CN=CC1
InChIInChI=1S/C6H6ClN/c7-6-2-1-4-8-5-3-6/h1-2,4-5H,3H2
InChIKeyKDKMAZGJAQBTIO-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3H-azepine?
The IUPAC name of 4-chloro-3H-azepine (CID 129041524) is 4-chloro-3H-azepine.
What is the SMILES notation for 4-chloro-3H-azepine?
The canonical SMILES for 4-chloro-3H-azepine is ClC1=CC=CN=CC1.
What is the InChIKey of 4-chloro-3H-azepine?
The InChIKey is KDKMAZGJAQBTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN/c7-6-2-1-4-8-5-3-6/h1-2,4-5H,3H2.
What are the key properties of 4-chloro-3H-azepine?
4-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 4-chloro-3H-azepine is sourced from PubChem (CID 129041524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).