3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one

C13H10Br2O4 — CID 15047037

IUPAC3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(C(=O)C(C)Br)c(O)ccc12
InChIInChI=1S/C13H10Br2O4/c1-5-7-3-4-8(16)9(11(17)6(2)14)12(7)19-13(18)10(5)15/h3-4,6,16H,1-2H3
InChIKeyVSBVHFJTWJRTHP-UHFFFAOYSA-N
MW390.03 g/mol
LogP3.54
Rot. Bonds2

About 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one

3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 15047037) has the molecular formula C13H10Br2O4 and a molecular weight of 390.03 g/mol. Its IUPAC name is 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID15047037
Molecular FormulaC13H10Br2O4
Molecular Weight390.03 g/mol
Exact Mass387.89
IUPAC Name3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(C(=O)C(C)Br)c(O)ccc12
InChIInChI=1S/C13H10Br2O4/c1-5-7-3-4-8(16)9(11(17)6(2)14)12(7)19-13(18)10(5)15/h3-4,6,16H,1-2H3
InChIKeyVSBVHFJTWJRTHP-UHFFFAOYSA-N
XLogP3.54
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.03
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one (CID 15047037) is 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one is Cc1c(Br)c(=O)oc2c(C(=O)C(C)Br)c(O)ccc12.
What is the InChIKey of 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is VSBVHFJTWJRTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2O4/c1-5-7-3-4-8(16)9(11(17)6(2)14)12(7)19-13(18)10(5)15/h3-4,6,16H,1-2H3.
What are the key properties of 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one?
3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 390.03 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 15047037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).