3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one

C16H8BrNO3 — CID 631101

IUPAC3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C16H8BrNO3/c17-10-5-6-13-9(7-10)8-11(16(19)21-13)15-18-12-3-1-2-4-14(12)20-15/h1-8H
InChIKeyLIFUNLRAAWKRJV-UHFFFAOYSA-N
MW342.15 g/mol
LogP4.36
Rot. Bonds1

About 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one

3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one (PubChem CID 631101) has the molecular formula C16H8BrNO3 and a molecular weight of 342.15 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one
PubChem CID631101
Molecular FormulaC16H8BrNO3
Molecular Weight342.15 g/mol
Exact Mass340.97
IUPAC Name3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C16H8BrNO3/c17-10-5-6-13-9(7-10)8-11(16(19)21-13)15-18-12-3-1-2-4-14(12)20-15/h1-8H
InChIKeyLIFUNLRAAWKRJV-UHFFFAOYSA-N
XLogP4.36
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-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 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one (CID 631101) is 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one?
The InChIKey is LIFUNLRAAWKRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO3/c17-10-5-6-13-9(7-10)8-11(16(19)21-13)15-18-12-3-1-2-4-14(12)20-15/h1-8H.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one?
3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one has a molecular weight of 342.15 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-6-bromochromen-2-one is sourced from PubChem (CID 631101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).