2-(chloromethyl)-4-methyl-3H-azepine

C8H10ClN — CID 143013207

IUPAC2-(chloromethyl)-4-methyl-3H-azepine
SMILESCC1=CC=CN=C(CCl)C1
InChIInChI=1S/C8H10ClN/c1-7-3-2-4-10-8(5-7)6-9/h2-4H,5-6H2,1H3
InChIKeyMGPYOQATVGGWOB-UHFFFAOYSA-N
MW155.63 g/mol
LogP2.53
Rot. Bonds1

About 2-(chloromethyl)-4-methyl-3H-azepine

2-(chloromethyl)-4-methyl-3H-azepine (PubChem CID 143013207) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-3H-azepine.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-3H-azepine
PubChem CID143013207
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Name2-(chloromethyl)-4-methyl-3H-azepine
SMILESCC1=CC=CN=C(CCl)C1
InChIInChI=1S/C8H10ClN/c1-7-3-2-4-10-8(5-7)6-9/h2-4H,5-6H2,1H3
InChIKeyMGPYOQATVGGWOB-UHFFFAOYSA-N
XLogP2.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-3H-azepine
CID 91195972
5-methylcyclohexa-2,4-dien-1-one
CID 12976806
4-tert-butyl-2-methoxy-3H-azepine
CID 134996853
1-methyl-4-propylcyclopenta-1,3-diene
CID 18798459
1-methyl-4-(4-methylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene
CID 59165307
(1Z,6Z)-1,5,7-trimethylcycloocta-1,3,6-triene
CID 143333898
(1E,3Z,5Z)-1,6-dimethylcyclodeca-1,3,5-triene
CID 121014169
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151
5-diazo-1-methylcyclohexa-1,3-diene;hydrochloride
CID 141328980

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-3H-azepine?
The IUPAC name of 2-(chloromethyl)-4-methyl-3H-azepine (CID 143013207) is 2-(chloromethyl)-4-methyl-3H-azepine.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-3H-azepine?
The canonical SMILES for 2-(chloromethyl)-4-methyl-3H-azepine is CC1=CC=CN=C(CCl)C1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-3H-azepine?
The InChIKey is MGPYOQATVGGWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN/c1-7-3-2-4-10-8(5-7)6-9/h2-4H,5-6H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methyl-3H-azepine?
2-(chloromethyl)-4-methyl-3H-azepine has a molecular weight of 155.63 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-3H-azepine is sourced from PubChem (CID 143013207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).