3-bromo-1-benzoselenophene-2-carboxylic acid

C9H5BrO2Se — CID 560670

IUPAC3-bromo-1-benzoselenophene-2-carboxylic acid
SMILESO=C(O)c1[se]c2ccccc2c1Br
InChIInChI=1S/C9H5BrO2Se/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChIKeyLUEVDHFTBMMMHQ-UHFFFAOYSA-N
MW304.00 g/mol
LogP2.36
Rot. Bonds1

About 3-bromo-1-benzoselenophene-2-carboxylic acid

3-bromo-1-benzoselenophene-2-carboxylic acid (PubChem CID 560670) has the molecular formula C9H5BrO2Se and a molecular weight of 304.00 g/mol. Its IUPAC name is 3-bromo-1-benzoselenophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-benzoselenophene-2-carboxylic acid
PubChem CID560670
Molecular FormulaC9H5BrO2Se
Molecular Weight304.00 g/mol
Exact Mass303.86
IUPAC Name3-bromo-1-benzoselenophene-2-carboxylic acid
SMILESO=C(O)c1[se]c2ccccc2c1Br
InChIInChI=1S/C9H5BrO2Se/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChIKeyLUEVDHFTBMMMHQ-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.00
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-benzoselenophene-2-carboxamide
CID 15311358
(3-methyl-1-benzoselenophen-2-yl)-phenylmethanone
CID 134938353
molecular iodine;selenoxanthen-9-one
CID 134913960
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
3-bromo-2-chloroquinoline-4-carboxylic acid
CID 97180491
(3-acetyl-1-benzoselenophen-2-yl) acetate
CID 71388688
calcium;4-bromo-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173370957
2-bromo-1-methylindole-3-carboxylic acid
CID 10800903
1H-benzo[g]indole-2-carboxylic acid
CID 645288
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
3-bromo-1-phenylindole-2-carboxylic acid
CID 102533933
3-bromo-1,4-dimethoxy-N-phenylnaphthalene-2-carboxamide
CID 163283697

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-benzoselenophene-2-carboxylic acid?
The IUPAC name of 3-bromo-1-benzoselenophene-2-carboxylic acid (CID 560670) is 3-bromo-1-benzoselenophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-1-benzoselenophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-1-benzoselenophene-2-carboxylic acid is O=C(O)c1[se]c2ccccc2c1Br.
What is the InChIKey of 3-bromo-1-benzoselenophene-2-carboxylic acid?
The InChIKey is LUEVDHFTBMMMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2Se/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12).
What are the key properties of 3-bromo-1-benzoselenophene-2-carboxylic acid?
3-bromo-1-benzoselenophene-2-carboxylic acid has a molecular weight of 304.00 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzoselenophene-2-carboxylic acid is sourced from PubChem (CID 560670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).