3-bromo-4-nitrothiophene-2-carboxylic acid

C5H2BrNO4S — CID 82382426

IUPAC3-bromo-4-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1scc([N+](=O)[O-])c1Br
InChIInChI=1S/C5H2BrNO4S/c6-3-2(7(10)11)1-12-4(3)5(8)9/h1H,(H,8,9)
InChIKeyHVQAUAVFQXTTEJ-UHFFFAOYSA-N
MW252.04 g/mol
LogP2.12
Rot. Bonds2

About 3-bromo-4-nitrothiophene-2-carboxylic acid

3-bromo-4-nitrothiophene-2-carboxylic acid (PubChem CID 82382426) has the molecular formula C5H2BrNO4S and a molecular weight of 252.04 g/mol. Its IUPAC name is 3-bromo-4-nitrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-nitrothiophene-2-carboxylic acid
PubChem CID82382426
Molecular FormulaC5H2BrNO4S
Molecular Weight252.04 g/mol
Exact Mass250.89
IUPAC Name3-bromo-4-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1scc([N+](=O)[O-])c1Br
InChIInChI=1S/C5H2BrNO4S/c6-3-2(7(10)11)1-12-4(3)5(8)9/h1H,(H,8,9)
InChIKeyHVQAUAVFQXTTEJ-UHFFFAOYSA-N
XLogP2.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.04
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-nitrothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-nitrothiophene-2-carboxylic acid
CID 131031050
3,4-dibromothiophene-2-carboxylic acid
CID 625409
3-bromo-4-(dimethylamino)thiophene-2-carboxylic acid
CID 174850221
3-bromo-4-nitropyridine-2-carboxylic acid
CID 131073239
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
3-chloro-5-nitrothiophene-2-carboxylic acid
CID 155820268
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
ethyl 3-methyl-4-nitrothiophene-2-carboxylate
CID 126513012
1-(4-bromo-5-nitrothiophen-3-yl)ethanone
CID 71113850
3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66439118

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitrothiophene-2-carboxylic acid?
The IUPAC name of 3-bromo-4-nitrothiophene-2-carboxylic acid (CID 82382426) is 3-bromo-4-nitrothiophene-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-nitrothiophene-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-nitrothiophene-2-carboxylic acid is O=C(O)c1scc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-bromo-4-nitrothiophene-2-carboxylic acid?
The InChIKey is HVQAUAVFQXTTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrNO4S/c6-3-2(7(10)11)1-12-4(3)5(8)9/h1H,(H,8,9).
What are the key properties of 3-bromo-4-nitrothiophene-2-carboxylic acid?
3-bromo-4-nitrothiophene-2-carboxylic acid has a molecular weight of 252.04 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitrothiophene-2-carboxylic acid is sourced from PubChem (CID 82382426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).