3-chloroazepin-2-one

C6H4ClNO — CID 141353009

IUPAC3-chloroazepin-2-one
SMILESO=c1nccccc1Cl
InChIInChI=1S/C6H4ClNO/c7-5-3-1-2-4-8-6(5)9/h1-4H
InChIKeyQXRPSDUKZFPETC-UHFFFAOYSA-N
MW141.56 g/mol
LogP1.10
Rot. Bonds

About 3-chloroazepin-2-one

3-chloroazepin-2-one (PubChem CID 141353009) has the molecular formula C6H4ClNO and a molecular weight of 141.56 g/mol. Its IUPAC name is 3-chloroazepin-2-one.

Molecular Properties

Compound Name3-chloroazepin-2-one
PubChem CID141353009
Molecular FormulaC6H4ClNO
Molecular Weight141.56 g/mol
Exact Mass141.00
IUPAC Name3-chloroazepin-2-one
SMILESO=c1nccccc1Cl
InChIInChI=1S/C6H4ClNO/c7-5-3-1-2-4-8-6(5)9/h1-4H
InChIKeyQXRPSDUKZFPETC-UHFFFAOYSA-N
XLogP1.10
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloroazepin-2-one?
The IUPAC name of 3-chloroazepin-2-one (CID 141353009) is 3-chloroazepin-2-one.
What is the SMILES notation for 3-chloroazepin-2-one?
The canonical SMILES for 3-chloroazepin-2-one is O=c1nccccc1Cl.
What is the InChIKey of 3-chloroazepin-2-one?
The InChIKey is QXRPSDUKZFPETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO/c7-5-3-1-2-4-8-6(5)9/h1-4H.
What are the key properties of 3-chloroazepin-2-one?
3-chloroazepin-2-one has a molecular weight of 141.56 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroazepin-2-one is sourced from PubChem (CID 141353009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).