3-(3-bromophenyl)-6-methylchromen-2-one

C16H11BrO2 — CID 46895501

IUPAC3-(3-bromophenyl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3cccc(Br)c3)cc2c1
InChIInChI=1S/C16H11BrO2/c1-10-5-6-15-12(7-10)9-14(16(18)19-15)11-3-2-4-13(17)8-11/h2-9H,1H3
InChIKeyFWJYDYOSAGJKQO-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.53
Rot. Bonds1

About 3-(3-bromophenyl)-6-methylchromen-2-one

3-(3-bromophenyl)-6-methylchromen-2-one (PubChem CID 46895501) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(3-bromophenyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-6-methylchromen-2-one
PubChem CID46895501
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Name3-(3-bromophenyl)-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3cccc(Br)c3)cc2c1
InChIInChI=1S/C16H11BrO2/c1-10-5-6-15-12(7-10)9-14(16(18)19-15)11-3-2-4-13(17)8-11/h2-9H,1H3
InChIKeyFWJYDYOSAGJKQO-UHFFFAOYSA-N
XLogP4.53
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromophenyl)-6-methylchromen-2-one?
The IUPAC name of 3-(3-bromophenyl)-6-methylchromen-2-one (CID 46895501) is 3-(3-bromophenyl)-6-methylchromen-2-one.
What is the SMILES notation for 3-(3-bromophenyl)-6-methylchromen-2-one?
The canonical SMILES for 3-(3-bromophenyl)-6-methylchromen-2-one is Cc1ccc2oc(=O)c(-c3cccc(Br)c3)cc2c1.
What is the InChIKey of 3-(3-bromophenyl)-6-methylchromen-2-one?
The InChIKey is FWJYDYOSAGJKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO2/c1-10-5-6-15-12(7-10)9-14(16(18)19-15)11-3-2-4-13(17)8-11/h2-9H,1H3.
What are the key properties of 3-(3-bromophenyl)-6-methylchromen-2-one?
3-(3-bromophenyl)-6-methylchromen-2-one has a molecular weight of 315.17 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-6-methylchromen-2-one is sourced from PubChem (CID 46895501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).