7-chloro-3H-azepine

C6H6ClN — CID 90899563

IUPAC7-chloro-3H-azepine
SMILESClC1=CC=CCC=N1
InChIInChI=1S/C6H6ClN/c7-6-4-2-1-3-5-8-6/h1-2,4-5H,3H2
InChIKeyFBFLCCVDHYYHBW-UHFFFAOYSA-N
MW127.57 g/mol
LogP2.10
Rot. Bonds

About 7-chloro-3H-azepine

7-chloro-3H-azepine (PubChem CID 90899563) has the molecular formula C6H6ClN and a molecular weight of 127.57 g/mol. Its IUPAC name is 7-chloro-3H-azepine.

Molecular Properties

Compound Name7-chloro-3H-azepine
PubChem CID90899563
Molecular FormulaC6H6ClN
Molecular Weight127.57 g/mol
Exact Mass127.02
IUPAC Name7-chloro-3H-azepine
SMILESClC1=CC=CCC=N1
InChIInChI=1S/C6H6ClN/c7-6-4-2-1-3-5-8-6/h1-2,4-5H,3H2
InChIKeyFBFLCCVDHYYHBW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3H-azepine?
The IUPAC name of 7-chloro-3H-azepine (CID 90899563) is 7-chloro-3H-azepine.
What is the SMILES notation for 7-chloro-3H-azepine?
The canonical SMILES for 7-chloro-3H-azepine is ClC1=CC=CCC=N1.
What is the InChIKey of 7-chloro-3H-azepine?
The InChIKey is FBFLCCVDHYYHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN/c7-6-4-2-1-3-5-8-6/h1-2,4-5H,3H2.
What are the key properties of 7-chloro-3H-azepine?
7-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 7-chloro-3H-azepine is sourced from PubChem (CID 90899563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).