6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

C10H7BrO4 — CID 114517204

IUPAC6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2cc(Br)ccc21
InChIInChI=1S/C10H7BrO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-3,8H,4H2,(H,12,13)
InChIKeyNNLQPEXTPVCBEX-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.62
Rot. Bonds1

About 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 114517204) has the molecular formula C10H7BrO4 and a molecular weight of 271.07 g/mol. Its IUPAC name is 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID114517204
Molecular FormulaC10H7BrO4
Molecular Weight271.07 g/mol
Exact Mass269.95
IUPAC Name6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2cc(Br)ccc21
InChIInChI=1S/C10H7BrO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-3,8H,4H2,(H,12,13)
InChIKeyNNLQPEXTPVCBEX-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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7-bromo-3,4-dihydro-1H-2-benzopyran-1-one
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6-bromo-3,4-dihydro-1H-2-benzopyran-1-one
CID 44130843
7-Bromo-3-(1-hydroxycyclohexyl)isochromen-1-one
CID 44142575
7-bromo-3,4-dihydro-1H-2-benzopyran-1,3-dione
CID 18507796
6-bromo-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
CID 67516197
7-Bromo-3-(3-hydroxypropyl)isochromen-1-one
CID 25058369
7-bromo-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
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6-fluoro-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid
CID 54772591
7-Bromo-4-(2,2,2-trifluoroethoxy)-3,4-dihydroisochromen-1-one
CID 177857032

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (CID 114517204) is 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is O=C1OC(C(=O)O)Cc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is NNLQPEXTPVCBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-3,8H,4H2,(H,12,13).
What are the key properties of 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 271.07 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 114517204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).