7-chloro-3-methyl-4H-azepine

C7H8ClN — CID 143028513

IUPAC7-chloro-3-methyl-4H-azepine
SMILESCC1=CN=C(Cl)C=CC1
InChIInChI=1S/C7H8ClN/c1-6-3-2-4-7(8)9-5-6/h2,4-5H,3H2,1H3
InChIKeyVVRRZKAPGXWFQS-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.49
Rot. Bonds

About 7-chloro-3-methyl-4H-azepine

7-chloro-3-methyl-4H-azepine (PubChem CID 143028513) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 7-chloro-3-methyl-4H-azepine.

Molecular Properties

Compound Name7-chloro-3-methyl-4H-azepine
PubChem CID143028513
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name7-chloro-3-methyl-4H-azepine
SMILESCC1=CN=C(Cl)C=CC1
InChIInChI=1S/C7H8ClN/c1-6-3-2-4-7(8)9-5-6/h2,4-5H,3H2,1H3
InChIKeyVVRRZKAPGXWFQS-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-fluoro-3-methyl-4H-azepine
CID 139386731
3,7-dimethyl-4H-azepine
CID 89117434
N,5-dimethylhexa-2,5-dienimidoyl chloride
CID 90760612
3-chloro-7-methyl-4H-azepine
CID 91274266
5-methyl-4H-azepine
CID 91493093
7-Chloro-4,4-dimethylazepine
CID 91541606
N-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimidoyl chloride
CID 118086288
7-chloro-4-methyl-3,4-dihydro-2H-azepine
CID 123574094
3-methyl-4H-azepine
CID 123720038
2-chloro-6-ethyl-3H-azepine
CID 123959817
(Z)-N-ethylpent-2-enimidoyl chloride
CID 129074728
(Z)-N,3-dimethylpent-2-enimidoyl chloride
CID 132023743

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-4H-azepine?
The IUPAC name of 7-chloro-3-methyl-4H-azepine (CID 143028513) is 7-chloro-3-methyl-4H-azepine.
What is the SMILES notation for 7-chloro-3-methyl-4H-azepine?
The canonical SMILES for 7-chloro-3-methyl-4H-azepine is CC1=CN=C(Cl)C=CC1.
What is the InChIKey of 7-chloro-3-methyl-4H-azepine?
The InChIKey is VVRRZKAPGXWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c1-6-3-2-4-7(8)9-5-6/h2,4-5H,3H2,1H3.
What are the key properties of 7-chloro-3-methyl-4H-azepine?
7-chloro-3-methyl-4H-azepine has a molecular weight of 141.60 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-4H-azepine is sourced from PubChem (CID 143028513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).