2-chloro-4-methyl-4H-azepine

C7H8ClN — CID 142816909

IUPAC2-chloro-4-methyl-4H-azepine
SMILESCC1C=CC=NC(Cl)=C1
InChIInChI=1S/C7H8ClN/c1-6-3-2-4-9-7(8)5-6/h2-6H,1H3
InChIKeyUZWAKCQEVDVDGZ-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.34
Rot. Bonds

About 2-chloro-4-methyl-4H-azepine

2-chloro-4-methyl-4H-azepine (PubChem CID 142816909) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 2-chloro-4-methyl-4H-azepine.

Molecular Properties

Compound Name2-chloro-4-methyl-4H-azepine
PubChem CID142816909
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name2-chloro-4-methyl-4H-azepine
SMILESCC1C=CC=NC(Cl)=C1
InChIInChI=1S/C7H8ClN/c1-6-3-2-4-9-7(8)5-6/h2-6H,1H3
InChIKeyUZWAKCQEVDVDGZ-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methyl-4H-azepine
CID 168934095
(Z)-N,4-dimethylpent-2-en-1-imine
CID 88856577
(3S)-5-chloro-3-methyl-2,3-dihydropyridine
CID 89130629
(3S)-6-chloro-3-methyl-2,3-dihydropyridine
CID 89245175
(3R)-5-chloro-3-methyl-2,3-dihydropyridine
CID 89642573
4-methyl-4H-azepine
CID 91086271
2-chloro-6-ethyl-4H-azepine
CID 91584259
6-Chloro-3-methyl-2,3-dihydropyridine
CID 117748286
N,4-dimethylpent-2-en-1-imine
CID 123588697
(E)-N,4-dimethylpent-2-en-1-imine
CID 123724296
2-propan-2-yl-4H-azepine
CID 126699161
2-ethyl-4-methyl-4H-azepine
CID 129067193

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-4H-azepine?
The IUPAC name of 2-chloro-4-methyl-4H-azepine (CID 142816909) is 2-chloro-4-methyl-4H-azepine.
What is the SMILES notation for 2-chloro-4-methyl-4H-azepine?
The canonical SMILES for 2-chloro-4-methyl-4H-azepine is CC1C=CC=NC(Cl)=C1.
What is the InChIKey of 2-chloro-4-methyl-4H-azepine?
The InChIKey is UZWAKCQEVDVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c1-6-3-2-4-9-7(8)5-6/h2-6H,1H3.
What are the key properties of 2-chloro-4-methyl-4H-azepine?
2-chloro-4-methyl-4H-azepine has a molecular weight of 141.60 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-4H-azepine is sourced from PubChem (CID 142816909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).