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

C7H8ClN — CID 142010111

IUPAC3-chloro-2-methyl-4H-azepine
SMILESCC1=C(Cl)CC=CC=N1
InChIInChI=1S/C7H8ClN/c1-6-7(8)4-2-3-5-9-6/h2-3,5H,4H2,1H3
InChIKeyVTKFIKJOTVWPON-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.49
Rot. Bonds

About 3-chloro-2-methyl-4H-azepine

3-chloro-2-methyl-4H-azepine (PubChem CID 142010111) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 3-chloro-2-methyl-4H-azepine.

Molecular Properties

Compound Name3-chloro-2-methyl-4H-azepine
PubChem CID142010111
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name3-chloro-2-methyl-4H-azepine
SMILESCC1=C(Cl)CC=CC=N1
InChIInChI=1S/C7H8ClN/c1-6-7(8)4-2-3-5-9-6/h2-3,5H,4H2,1H3
InChIKeyVTKFIKJOTVWPON-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

2-methyl-4H-azepine
CID 89211342
2-Chloro-2-ethylpyrrole
CID 90949970
3-chloro-7-methyl-4H-azepine
CID 91274266
3-(ethylideneamino)-N-methylpent-2-enimidoyl chloride
CID 91363412
3-chloro-5-ethyl-2-methyl-4H-azepine
CID 123166609
N-(3-chlorobut-2-en-2-yl)prop-2-en-1-imine
CID 123415998
2-ethyl-4H-azepine
CID 129215872
6-chloro-2-ethyl-4H-azepine
CID 138749575
4-Chloro-2,4-dimethylazepine
CID 141930024
6-chloro-2-methyl-4H-azepine
CID 141985943
5-chloro-2-methyl-4H-azepine
CID 141986009
3,6-dichloro-2-methyl-4H-azepine
CID 141986024

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-4H-azepine?
The IUPAC name of 3-chloro-2-methyl-4H-azepine (CID 142010111) is 3-chloro-2-methyl-4H-azepine.
What is the SMILES notation for 3-chloro-2-methyl-4H-azepine?
The canonical SMILES for 3-chloro-2-methyl-4H-azepine is CC1=C(Cl)CC=CC=N1.
What is the InChIKey of 3-chloro-2-methyl-4H-azepine?
The InChIKey is VTKFIKJOTVWPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c1-6-7(8)4-2-3-5-9-6/h2-3,5H,4H2,1H3.
What are the key properties of 3-chloro-2-methyl-4H-azepine?
3-chloro-2-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 3-chloro-2-methyl-4H-azepine is sourced from PubChem (CID 142010111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).