2-chloro-6-propyl-3H-azepine

C9H12ClN — CID 123532702

IUPAC2-chloro-6-propyl-3H-azepine
SMILESCCCC1=CN=C(Cl)CC=C1
InChIInChI=1S/C9H12ClN/c1-2-4-8-5-3-6-9(10)11-7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyIDEMXWVCRJBJBE-UHFFFAOYSA-N
MW169.66 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-6-propyl-3H-azepine

2-chloro-6-propyl-3H-azepine (PubChem CID 123532702) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 2-chloro-6-propyl-3H-azepine.

Molecular Properties

Compound Name2-chloro-6-propyl-3H-azepine
PubChem CID123532702
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name2-chloro-6-propyl-3H-azepine
SMILESCCCC1=CN=C(Cl)CC=C1
InChIInChI=1S/C9H12ClN/c1-2-4-8-5-3-6-9(10)11-7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyIDEMXWVCRJBJBE-UHFFFAOYSA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-N-[(E)-but-1-enyl]-2-[(E)-1-fluoroprop-1-enyl]-3-methylhex-2-enimidoyl chloride
CID 145143816
6-propyl-3H-azepine
CID 53671035
5-propyl-3H-azepine
CID 90827207
2-Chloro-3,4-di(ethylidene)-5-methylpyridine
CID 91064474
2,4-dimethyl-3H-azepine
CID 91195972
2,6-dimethyl-3H-azepine
CID 91384569
6-ethyl-3H-azepine
CID 91495645
N-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimidoyl chloride
CID 118086288
2-Ethyl-3-methylidene-6-prop-1-en-2-ylazepine
CID 123171632
6-tert-butyl-2-chloro-3H-azepine
CID 123619472
(3E,4Z)-4-(2-chloroprop-2-enylidene)-3-ethylidene-2-methylpyridine
CID 123946891
2-chloro-6-ethyl-3H-azepine
CID 123959817

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-propyl-3H-azepine?
The IUPAC name of 2-chloro-6-propyl-3H-azepine (CID 123532702) is 2-chloro-6-propyl-3H-azepine.
What is the SMILES notation for 2-chloro-6-propyl-3H-azepine?
The canonical SMILES for 2-chloro-6-propyl-3H-azepine is CCCC1=CN=C(Cl)CC=C1.
What is the InChIKey of 2-chloro-6-propyl-3H-azepine?
The InChIKey is IDEMXWVCRJBJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-2-4-8-5-3-6-9(10)11-7-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 2-chloro-6-propyl-3H-azepine?
2-chloro-6-propyl-3H-azepine has a molecular weight of 169.66 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-propyl-3H-azepine is sourced from PubChem (CID 123532702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).