2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one

C13H8ClNO2 — CID 67210688

IUPAC2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one
SMILESO=C1Oc2ccccc2Cc2cc(Cl)cnc21
InChIInChI=1S/C13H8ClNO2/c14-10-6-9-5-8-3-1-2-4-11(8)17-13(16)12(9)15-7-10/h1-4,6-7H,5H2
InChIKeyQIFSVOHDAFGQDA-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.86
Rot. Bonds

About 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one

2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one (PubChem CID 67210688) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one
PubChem CID67210688
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one
SMILESO=C1Oc2ccccc2Cc2cc(Cl)cnc21
InChIInChI=1S/C13H8ClNO2/c14-10-6-9-5-8-3-1-2-4-11(8)17-13(16)12(9)15-7-10/h1-4,6-7H,5H2
InChIKeyQIFSVOHDAFGQDA-UHFFFAOYSA-N
XLogP2.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one?
The IUPAC name of 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one (CID 67210688) is 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one?
The canonical SMILES for 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one is O=C1Oc2ccccc2Cc2cc(Cl)cnc21.
What is the InChIKey of 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one?
The InChIKey is QIFSVOHDAFGQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-10-6-9-5-8-3-1-2-4-11(8)17-13(16)12(9)15-7-10/h1-4,6-7H,5H2.
What are the key properties of 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one?
2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one has a molecular weight of 245.67 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11H-[1]benzoxepino[3,4-b]pyridin-5-one is sourced from PubChem (CID 67210688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).