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

C11H7BrO5 — CID 166609230

IUPAC7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(=O)oc2cc1Br
InChIInChI=1S/C11H7BrO5/c1-16-9-3-5-2-6(10(13)14)11(15)17-8(5)4-7(9)12/h2-4H,1H3,(H,13,14)
InChIKeyQZSPGFGLWKDVPF-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.26
Rot. Bonds2

About 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid

7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid (PubChem CID 166609230) has the molecular formula C11H7BrO5 and a molecular weight of 299.08 g/mol. Its IUPAC name is 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
PubChem CID166609230
Molecular FormulaC11H7BrO5
Molecular Weight299.08 g/mol
Exact Mass297.95
IUPAC Name7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)c(=O)oc2cc1Br
InChIInChI=1S/C11H7BrO5/c1-16-9-3-5-2-6(10(13)14)11(15)17-8(5)4-7(9)12/h2-4H,1H3,(H,13,14)
InChIKeyQZSPGFGLWKDVPF-UHFFFAOYSA-N
XLogP2.26
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[16-(3-carboxy-6-methoxy-2-oxochromen-7-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 10259154
7-[benzyl(methyl)amino]-6-methoxy-2-oxochromene-3-carboxylic acid
CID 121297951
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
CID 102543476
6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
CID 129041798
4-bromo-2-iodo-5-methoxybenzoic acid
CID 131589494
7-hydroxy-6-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 156695952
methyl 2-[4-(6-bromo-5-methoxy-1-benzofuran-2-yl)phenyl]acetate
CID 71056255
6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
CID 171865061
2-oxochromene-3,6-dicarboxylic acid
CID 22966

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid (CID 166609230) is 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid is COc1cc2cc(C(=O)O)c(=O)oc2cc1Br.
What is the InChIKey of 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is QZSPGFGLWKDVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO5/c1-16-9-3-5-2-6(10(13)14)11(15)17-8(5)4-7(9)12/h2-4H,1H3,(H,13,14).
What are the key properties of 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid?
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 299.08 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 166609230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).