6-chloro-1-methyl-3H-azepin-2-one

C7H8ClNO — CID 19881571

IUPAC6-chloro-1-methyl-3H-azepin-2-one
SMILESCN1C=C(Cl)C=CCC1=O
InChIInChI=1S/C7H8ClNO/c1-9-5-6(8)3-2-4-7(9)10/h2-3,5H,4H2,1H3
InChIKeyQXVXLSHBSLKQOL-UHFFFAOYSA-N
MW157.60 g/mol
LogP1.48
Rot. Bonds

About 6-chloro-1-methyl-3H-azepin-2-one

6-chloro-1-methyl-3H-azepin-2-one (PubChem CID 19881571) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is 6-chloro-1-methyl-3H-azepin-2-one.

Molecular Properties

Compound Name6-chloro-1-methyl-3H-azepin-2-one
PubChem CID19881571
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name6-chloro-1-methyl-3H-azepin-2-one
SMILESCN1C=C(Cl)C=CCC1=O
InChIInChI=1S/C7H8ClNO/c1-9-5-6(8)3-2-4-7(9)10/h2-3,5H,4H2,1H3
InChIKeyQXVXLSHBSLKQOL-UHFFFAOYSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-3H-azepin-2-one?
The IUPAC name of 6-chloro-1-methyl-3H-azepin-2-one (CID 19881571) is 6-chloro-1-methyl-3H-azepin-2-one.
What is the SMILES notation for 6-chloro-1-methyl-3H-azepin-2-one?
The canonical SMILES for 6-chloro-1-methyl-3H-azepin-2-one is CN1C=C(Cl)C=CCC1=O.
What is the InChIKey of 6-chloro-1-methyl-3H-azepin-2-one?
The InChIKey is QXVXLSHBSLKQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO/c1-9-5-6(8)3-2-4-7(9)10/h2-3,5H,4H2,1H3.
What are the key properties of 6-chloro-1-methyl-3H-azepin-2-one?
6-chloro-1-methyl-3H-azepin-2-one has a molecular weight of 157.60 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-3H-azepin-2-one is sourced from PubChem (CID 19881571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).