3-(1,3-benzoxazol-2-yl)chromen-2-one

C16H9NO3 — CID 3237558

IUPAC3-(1,3-benzoxazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C16H9NO3/c18-16-11(9-10-5-1-3-7-13(10)20-16)15-17-12-6-2-4-8-14(12)19-15/h1-9H
InChIKeyRVDUJQJNCDQXMC-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.60
Rot. Bonds1

About 3-(1,3-benzoxazol-2-yl)chromen-2-one

3-(1,3-benzoxazol-2-yl)chromen-2-one (PubChem CID 3237558) has the molecular formula C16H9NO3 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)chromen-2-one
PubChem CID3237558
Molecular FormulaC16H9NO3
Molecular Weight263.25 g/mol
Exact Mass263.06
IUPAC Name3-(1,3-benzoxazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIInChI=1S/C16H9NO3/c18-16-11(9-10-5-1-3-7-13(10)20-16)15-17-12-6-2-4-8-14(12)19-15/h1-9H
InChIKeyRVDUJQJNCDQXMC-UHFFFAOYSA-N
XLogP3.60
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.60
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)chromen-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)chromen-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)chromen-2-one (CID 3237558) is 3-(1,3-benzoxazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)chromen-2-one?
The InChIKey is RVDUJQJNCDQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3/c18-16-11(9-10-5-1-3-7-13(10)20-16)15-17-12-6-2-4-8-14(12)19-15/h1-9H.
What are the key properties of 3-(1,3-benzoxazol-2-yl)chromen-2-one?
3-(1,3-benzoxazol-2-yl)chromen-2-one has a molecular weight of 263.25 g/mol, XLogP of 3.60, 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)chromen-2-one is sourced from PubChem (CID 3237558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).