8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione

C13H6BrNO3 — CID 70168584

IUPAC8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione
SMILESO=c1c(=O)c2cc(Br)ccc2oc2cnccc12
InChIInChI=1S/C13H6BrNO3/c14-7-1-2-10-9(5-7)13(17)12(16)8-3-4-15-6-11(8)18-10/h1-6H
InChIKeyKCXNNYQIWLSKAQ-UHFFFAOYSA-N
MW304.10 g/mol
LogP2.46
Rot. Bonds

About 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione

8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione (PubChem CID 70168584) has the molecular formula C13H6BrNO3 and a molecular weight of 304.10 g/mol. Its IUPAC name is 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione.

Molecular Properties

Compound Name8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione
PubChem CID70168584
Molecular FormulaC13H6BrNO3
Molecular Weight304.10 g/mol
Exact Mass302.95
IUPAC Name8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione
SMILESO=c1c(=O)c2cc(Br)ccc2oc2cnccc12
InChIInChI=1S/C13H6BrNO3/c14-7-1-2-10-9(5-7)13(17)12(16)8-3-4-15-6-11(8)18-10/h1-6H
InChIKeyKCXNNYQIWLSKAQ-UHFFFAOYSA-N
XLogP2.46
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

6-Bromo-2-(pyridin-3-YL)chroman-4-one
CID 10780793
6-Bromo-2-(pyridin-2-YL)chroman-4-one
CID 10709595
6-Bromo-3-methyl-2-pyridin-4-ylchromen-4-one
CID 2098000
4H-Pyrano(3,2-b)pyridin-4-one, 2-(3-bromophenyl)-
CID 3073314
4H-Pyrano(3,2-b)pyridin-4-one, 2-(4-bromophenyl)-
CID 3073315
5-Bromo-2-((pyridin-2-yl)methoxy)benzaldehyde
CID 16114863
2-Oxidochromeno[2,3-c]pyridin-2-ium-5-one
CID 14044069
(3-Bromophenyl)-[3-(3-pyridin-4-ylpropoxy)-2-pyridinyl]methanone
CID 90683422
(5-Bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone
CID 118713005
(4-Bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone
CID 118713016
(5-Bromo-3-pyridinyl) benzoate
CID 177378883
6-Bromo-3-methyl-2-(1-oxidopyridin-1-ium-4-yl)chromen-4-one
CID 2538367

Frequently Asked Questions

What is the IUPAC name of 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione?
The IUPAC name of 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione (CID 70168584) is 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione.
What is the SMILES notation for 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione?
The canonical SMILES for 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione is O=c1c(=O)c2cc(Br)ccc2oc2cnccc12.
What is the InChIKey of 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione?
The InChIKey is KCXNNYQIWLSKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrNO3/c14-7-1-2-10-9(5-7)13(17)12(16)8-3-4-15-6-11(8)18-10/h1-6H.
What are the key properties of 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione?
8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione has a molecular weight of 304.10 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-[1]benzoxepino[2,3-c]pyridine-5,6-dione is sourced from PubChem (CID 70168584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).