6-bromo-2-oxochromene-3-carboxylic acid

C10H5BrO4 — CID 694463

IUPAC6-bromo-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
InChIKeyXFQHPAXNKDYMOX-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.25
Rot. Bonds1

About 6-bromo-2-oxochromene-3-carboxylic acid

6-bromo-2-oxochromene-3-carboxylic acid (PubChem CID 694463) has the molecular formula C10H5BrO4 and a molecular weight of 269.05 g/mol. Its IUPAC name is 6-bromo-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-oxochromene-3-carboxylic acid
PubChem CID694463
Molecular FormulaC10H5BrO4
Molecular Weight269.05 g/mol
Exact Mass267.94
IUPAC Name6-bromo-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
InChIKeyXFQHPAXNKDYMOX-UHFFFAOYSA-N
XLogP2.25
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.25
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

Coumarin-3-Carboxylic Acid
CID 10752
6-Bromo-4-hydroxycoumarin
CID 54691404
3-acetyl-6-bromo-2H-chromen-2-one
CID 304813
6,8-Dibromo-2-oxo-2h-chromene-3-carboxylic acid
CID 725495
5-Bromo-2-methoxybenzoic acid
CID 881739
5-Bromo-2-acetylsalicylic acid
CID 73922
6-Bromo-2H-chromen-2-one
CID 287181
trans-5-Bromo-2-methoxycinnamic acid
CID 676162
6-bromo-4-oxo-4H-chromene-2-carboxylic acid
CID 688867
6-bromo-2-oxo-2H-chromene-3-carbonitrile
CID 776095
3-acetyl-6,8-dibromo-2H-chromen-2-one
CID 748253
6-Bromo-7-hydroxy-2-oxo-2H-1-benzopyran-3-carboxylic acid
CID 13950957

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-bromo-2-oxochromene-3-carboxylic acid (CID 694463) is 6-bromo-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-2-oxochromene-3-carboxylic acid?
The InChIKey is XFQHPAXNKDYMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13).
What are the key properties of 6-bromo-2-oxochromene-3-carboxylic acid?
6-bromo-2-oxochromene-3-carboxylic acid has a molecular weight of 269.05 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 694463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).