3-benzoylchromen-2-one

C16H10O3 — CID 15799

IUPAC3-benzoylchromen-2-one
SMILESO=C(c1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H10O3/c17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18/h1-10H
InChIKeyLPBMPRKJYKSRLL-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.02
Rot. Bonds2

About 3-benzoylchromen-2-one

3-benzoylchromen-2-one (PubChem CID 15799) has the molecular formula C16H10O3 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-benzoylchromen-2-one.

Molecular Properties

Compound Name3-benzoylchromen-2-one
PubChem CID15799
Molecular FormulaC16H10O3
Molecular Weight250.25 g/mol
Exact Mass250.06
IUPAC Name3-benzoylchromen-2-one
SMILESO=C(c1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H10O3/c17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18/h1-10H
InChIKeyLPBMPRKJYKSRLL-UHFFFAOYSA-N
XLogP3.02
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoylchromen-2-one?
The IUPAC name of 3-benzoylchromen-2-one (CID 15799) is 3-benzoylchromen-2-one.
What is the SMILES notation for 3-benzoylchromen-2-one?
The canonical SMILES for 3-benzoylchromen-2-one is O=C(c1ccccc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-benzoylchromen-2-one?
The InChIKey is LPBMPRKJYKSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O3/c17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18/h1-10H.
What are the key properties of 3-benzoylchromen-2-one?
3-benzoylchromen-2-one has a molecular weight of 250.25 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylchromen-2-one is sourced from PubChem (CID 15799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).