3-chloro-5-nitrothiophene-2-carboxylic acid

C5H2ClNO4S — CID 155820268

IUPAC3-chloro-5-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1sc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C5H2ClNO4S/c6-2-1-3(7(10)11)12-4(2)5(8)9/h1H,(H,8,9)
InChIKeyFROKOHBVNFIQOA-UHFFFAOYSA-N
MW207.59 g/mol
LogP2.01
Rot. Bonds2

About 3-chloro-5-nitrothiophene-2-carboxylic acid

3-chloro-5-nitrothiophene-2-carboxylic acid (PubChem CID 155820268) has the molecular formula C5H2ClNO4S and a molecular weight of 207.59 g/mol. Its IUPAC name is 3-chloro-5-nitrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-nitrothiophene-2-carboxylic acid
PubChem CID155820268
Molecular FormulaC5H2ClNO4S
Molecular Weight207.59 g/mol
Exact Mass206.94
IUPAC Name3-chloro-5-nitrothiophene-2-carboxylic acid
SMILESO=C(O)c1sc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C5H2ClNO4S/c6-2-1-3(7(10)11)12-4(2)5(8)9/h1H,(H,8,9)
InChIKeyFROKOHBVNFIQOA-UHFFFAOYSA-N
XLogP2.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.59
LogP ≤ 52.01
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'}

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Related Compounds

dimethyl 5-nitrothiophene-2,3-dicarboxylate
CID 154194749
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CID 170923318
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CID 90258661
3-hydroxy-4-nitrothiophene-2-carboxylic acid
CID 131031050
2-amino-6-chloro-4-nitrobenzoic acid
CID 130744203
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
5-nitro-1,2-thiazole-3-carboxylic acid
CID 22019223
3-bromo-4-nitrothiophene-2-carboxylic acid
CID 82382426
benzene;2-nitrobenzoic acid
CID 19891435
2-(2-chloro-5-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965126
6-chloro-2-nitro-1-benzothiophen-5-amine
CID 130792093
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66078731

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitrothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-5-nitrothiophene-2-carboxylic acid (CID 155820268) is 3-chloro-5-nitrothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-nitrothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-nitrothiophene-2-carboxylic acid is O=C(O)c1sc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-chloro-5-nitrothiophene-2-carboxylic acid?
The InChIKey is FROKOHBVNFIQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClNO4S/c6-2-1-3(7(10)11)12-4(2)5(8)9/h1H,(H,8,9).
What are the key properties of 3-chloro-5-nitrothiophene-2-carboxylic acid?
3-chloro-5-nitrothiophene-2-carboxylic acid has a molecular weight of 207.59 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitrothiophene-2-carboxylic acid is sourced from PubChem (CID 155820268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).