4-chloroazepane

C6H12ClN — CID 21287479

IUPAC4-chloroazepane
SMILESClC1CCCNCC1
InChIInChI=1S/C6H12ClN/c7-6-2-1-4-8-5-3-6/h6,8H,1-5H2
InChIKeyQRSFJFHEUFAWSE-UHFFFAOYSA-N
MW133.62 g/mol
LogP1.37
Rot. Bonds

About 4-chloroazepane

4-chloroazepane (PubChem CID 21287479) has the molecular formula C6H12ClN and a molecular weight of 133.62 g/mol. Its IUPAC name is 4-chloroazepane.

Molecular Properties

Compound Name4-chloroazepane
PubChem CID21287479
Molecular FormulaC6H12ClN
Molecular Weight133.62 g/mol
Exact Mass133.07
IUPAC Name4-chloroazepane
SMILESClC1CCCNCC1
InChIInChI=1S/C6H12ClN/c7-6-2-1-4-8-5-3-6/h6,8H,1-5H2
InChIKeyQRSFJFHEUFAWSE-UHFFFAOYSA-N
XLogP1.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.62
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-azepane-4-carboxylic acid
CID 59261053
4-(3-chlorocyclohexyl)piperidine
CID 118408989
4-iodoazepane
CID 134312732
(4R)-azepane-4-carbonitrile;hydrochloride
CID 171641118
methyl (4R)-azepane-4-carboxylate
CID 45090253
chlorocyclohexane;silane
CID 162121127
azepan-4-amine;dihydrochloride
CID 118989390
9-oxa-4-azabicyclo[6.1.0]nonane
CID 91080270
4-prop-1-en-2-ylazepane
CID 83262018
azepane-4-sulfinate
CID 115070339
azonane-5-carboxamide
CID 175462100
(4R)-4-cyclobutyloxyazepane
CID 124508837

Frequently Asked Questions

What is the IUPAC name of 4-chloroazepane?
The IUPAC name of 4-chloroazepane (CID 21287479) is 4-chloroazepane.
What is the SMILES notation for 4-chloroazepane?
The canonical SMILES for 4-chloroazepane is ClC1CCCNCC1.
What is the InChIKey of 4-chloroazepane?
The InChIKey is QRSFJFHEUFAWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN/c7-6-2-1-4-8-5-3-6/h6,8H,1-5H2.
What are the key properties of 4-chloroazepane?
4-chloroazepane has a molecular weight of 133.62 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroazepane is sourced from PubChem (CID 21287479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).