6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one

C12H11BrO3 — CID 147050060

IUPAC6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one
SMILESCC(C)c1cc(=O)oc2cc(O)c(Br)cc12
InChIInChI=1S/C12H11BrO3/c1-6(2)7-4-12(15)16-11-5-10(14)9(13)3-8(7)11/h3-6,14H,1-2H3
InChIKeyBBCXICVCNQWECQ-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.38
Rot. Bonds1

About 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one

6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one (PubChem CID 147050060) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one
PubChem CID147050060
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one
SMILESCC(C)c1cc(=O)oc2cc(O)c(Br)cc12
InChIInChI=1S/C12H11BrO3/c1-6(2)7-4-12(15)16-11-5-10(14)9(13)3-8(7)11/h3-6,14H,1-2H3
InChIKeyBBCXICVCNQWECQ-UHFFFAOYSA-N
XLogP3.38
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one?
The IUPAC name of 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one (CID 147050060) is 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one.
What is the SMILES notation for 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one?
The canonical SMILES for 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one is CC(C)c1cc(=O)oc2cc(O)c(Br)cc12.
What is the InChIKey of 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one?
The InChIKey is BBCXICVCNQWECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-6(2)7-4-12(15)16-11-5-10(14)9(13)3-8(7)11/h3-6,14H,1-2H3.
What are the key properties of 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one?
6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one has a molecular weight of 283.12 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one is sourced from PubChem (CID 147050060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).