2-chloro-6-methyl-2H-azepine

C7H8ClN — CID 142172864

IUPAC2-chloro-6-methyl-2H-azepine
SMILESCC1=CC=CC(Cl)N=C1
InChIInChI=1S/C7H8ClN/c1-6-3-2-4-7(8)9-5-6/h2-5,7H,1H3
InChIKeyCSHOHDPIYIKVNW-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.14
Rot. Bonds

About 2-chloro-6-methyl-2H-azepine

2-chloro-6-methyl-2H-azepine (PubChem CID 142172864) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 2-chloro-6-methyl-2H-azepine.

Molecular Properties

Compound Name2-chloro-6-methyl-2H-azepine
PubChem CID142172864
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name2-chloro-6-methyl-2H-azepine
SMILESCC1=CC=CC(Cl)N=C1
InChIInChI=1S/C7H8ClN/c1-6-3-2-4-7(8)9-5-6/h2-5,7H,1H3
InChIKeyCSHOHDPIYIKVNW-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-N-methylbut-2-en-1-imine
CID 91411667
N-[(2E,4Z)-6-chloro-2-methylhexa-2,4-dienyl]prop-2-en-1-imine
CID 126639067
(2Z)-4-chloro-N-ethyl-2-methylpenta-2,4-dien-1-imine
CID 129041426
6-methyl-2H-azepine
CID 137487568
2-chloro-4-methyl-2H-pyrrole
CID 141517503

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-2H-azepine?
The IUPAC name of 2-chloro-6-methyl-2H-azepine (CID 142172864) is 2-chloro-6-methyl-2H-azepine.
What is the SMILES notation for 2-chloro-6-methyl-2H-azepine?
The canonical SMILES for 2-chloro-6-methyl-2H-azepine is CC1=CC=CC(Cl)N=C1.
What is the InChIKey of 2-chloro-6-methyl-2H-azepine?
The InChIKey is CSHOHDPIYIKVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c1-6-3-2-4-7(8)9-5-6/h2-5,7H,1H3.
What are the key properties of 2-chloro-6-methyl-2H-azepine?
2-chloro-6-methyl-2H-azepine has a molecular weight of 141.60 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-2H-azepine is sourced from PubChem (CID 142172864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).