6,8-dibromo-4-methyl-3-phenylchromen-2-one

C16H10Br2O2 — CID 57376729

IUPAC6,8-dibromo-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2c(Br)cc(Br)cc12
InChIInChI=1S/C16H10Br2O2/c1-9-12-7-11(17)8-13(18)15(12)20-16(19)14(9)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyQVRYSTBQGBGQPV-UHFFFAOYSA-N
MW394.06 g/mol
LogP5.29
Rot. Bonds1

About 6,8-dibromo-4-methyl-3-phenylchromen-2-one

6,8-dibromo-4-methyl-3-phenylchromen-2-one (PubChem CID 57376729) has the molecular formula C16H10Br2O2 and a molecular weight of 394.06 g/mol. Its IUPAC name is 6,8-dibromo-4-methyl-3-phenylchromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-4-methyl-3-phenylchromen-2-one
PubChem CID57376729
Molecular FormulaC16H10Br2O2
Molecular Weight394.06 g/mol
Exact Mass391.90
IUPAC Name6,8-dibromo-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2c(Br)cc(Br)cc12
InChIInChI=1S/C16H10Br2O2/c1-9-12-7-11(17)8-13(18)15(12)20-16(19)14(9)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyQVRYSTBQGBGQPV-UHFFFAOYSA-N
XLogP5.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.06
LogP ≤ 55.29
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 6,8-dibromo-4-methyl-3-phenylchromen-2-one?
The IUPAC name of 6,8-dibromo-4-methyl-3-phenylchromen-2-one (CID 57376729) is 6,8-dibromo-4-methyl-3-phenylchromen-2-one.
What is the SMILES notation for 6,8-dibromo-4-methyl-3-phenylchromen-2-one?
The canonical SMILES for 6,8-dibromo-4-methyl-3-phenylchromen-2-one is Cc1c(-c2ccccc2)c(=O)oc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-4-methyl-3-phenylchromen-2-one?
The InChIKey is QVRYSTBQGBGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2O2/c1-9-12-7-11(17)8-13(18)15(12)20-16(19)14(9)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 6,8-dibromo-4-methyl-3-phenylchromen-2-one?
6,8-dibromo-4-methyl-3-phenylchromen-2-one has a molecular weight of 394.06 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-4-methyl-3-phenylchromen-2-one is sourced from PubChem (CID 57376729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).