2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid

C12H7N3O4S — CID 22096794

IUPAC2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3csc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C12H7N3O4S/c16-12(17)6-1-2-8-9(3-6)14-11(13-8)7-4-10(15(18)19)20-5-7/h1-5H,(H,13,14)(H,16,17)
InChIKeyPWZFERLUGLABSS-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.90
Rot. Bonds3

About 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid

2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 22096794) has the molecular formula C12H7N3O4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID22096794
Molecular FormulaC12H7N3O4S
Molecular Weight289.27 g/mol
Exact Mass289.02
IUPAC Name2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3csc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C12H7N3O4S/c16-12(17)6-1-2-8-9(3-6)14-11(13-8)7-4-10(15(18)19)20-5-7/h1-5H,(H,13,14)(H,16,17)
InChIKeyPWZFERLUGLABSS-UHFFFAOYSA-N
XLogP2.90
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 87487997
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
6-hydroxy-2-(5-nitrothiophen-3-yl)-3H-quinazolin-4-one
CID 135796482
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid (CID 22096794) is 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3csc([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is PWZFERLUGLABSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S/c16-12(17)6-1-2-8-9(3-6)14-11(13-8)7-4-10(15(18)19)20-5-7/h1-5H,(H,13,14)(H,16,17).
What are the key properties of 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid?
2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 289.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-3-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 22096794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).