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'}

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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).