4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid

C11H8N4O5 — CID 565699

IUPAC4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H8N4O5/c16-10(8-9(11(17)18)13-5-12-8)14-6-1-3-7(4-2-6)15(19)20/h1-5H,(H,12,13)(H,14,16)(H,17,18)
InChIKeyYJUBHURCCLOHSI-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.27
Rot. Bonds4

About 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid

4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 565699) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID565699
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H8N4O5/c16-10(8-9(11(17)18)13-5-12-8)14-6-1-3-7(4-2-6)15(19)20/h1-5H,(H,12,13)(H,14,16)(H,17,18)
InChIKeyYJUBHURCCLOHSI-UHFFFAOYSA-N
XLogP1.27
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.27
H-Bond Donors ≤ 53
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

ethyl 5-(phenylcarbamoyl)-1H-imidazole-4-carboxylate
CID 564878
ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 597462
ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 959599
5-Phenylcarbamoyl-3H-imidazole-4-carboxylic acid
CID 564859
5-(4-Amino-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid
CID 3132734
4-[(2-Pyridinylamino)carbonyl]-1H-imidazole-5-carboxylic acid
CID 564988
N~5~-(2-hydroxyethyl)-N~4~-{2-nitrophenyl}-1H-imidazole-4,5-dicarboxamide
CID 6426151
N~5~-cyclohexyl-N~4~-(4-nitrophenyl)-1H-imidazole-4,5-dicarboxamide
CID 2945303
N~4~-(4-fluorophenyl)-N~5~-(4-nitrophenyl)-1H-imidazole-4,5-dicarboxamide
CID 135459331
Bas 01557661
CID 784642
4-[(4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 598834
methyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 72165113

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid (CID 565699) is 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid is O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is YJUBHURCCLOHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-10(8-9(11(17)18)13-5-12-8)14-6-1-3-7(4-2-6)15(19)20/h1-5H,(H,12,13)(H,14,16)(H,17,18).
What are the key properties of 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 276.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 565699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).