1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid

C11H8N4O5 — CID 82994915

IUPAC1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(-n2cnc(C(=O)O)c2)c1
InChIInChI=1S/C11H8N4O5/c12-10(16)6-1-2-8(15(19)20)9(3-6)14-4-7(11(17)18)13-5-14/h1-5H,(H2,12,16)(H,17,18)
InChIKeyGAQHRFITLQVDSS-UHFFFAOYSA-N
MW276.21 g/mol
LogP0.58
Rot. Bonds4

About 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid

1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid (PubChem CID 82994915) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid
PubChem CID82994915
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(-n2cnc(C(=O)O)c2)c1
InChIInChI=1S/C11H8N4O5/c12-10(16)6-1-2-8(15(19)20)9(3-6)14-4-7(11(17)18)13-5-14/h1-5H,(H2,12,16)(H,17,18)
InChIKeyGAQHRFITLQVDSS-UHFFFAOYSA-N
XLogP0.58
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(5-bromo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 65343542
1-(2-nitrophenyl)imidazole-4-carboxamide
CID 97178913
1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 66079759
1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
CID 83004258
1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid
CID 116739681
1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid
CID 63343227
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
(4-carbamoyl-2-nitrophenyl)boronic acid
CID 131396967
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid
CID 82801839
3-fluoro-4-nitrobenzamide
CID 11423967

Frequently Asked Questions

What is the IUPAC name of 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid (CID 82994915) is 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid is NC(=O)c1ccc([N+](=O)[O-])c(-n2cnc(C(=O)O)c2)c1.
What is the InChIKey of 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid?
The InChIKey is GAQHRFITLQVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c12-10(16)6-1-2-8(15(19)20)9(3-6)14-4-7(11(17)18)13-5-14/h1-5H,(H2,12,16)(H,17,18).
What are the key properties of 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid?
1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid has a molecular weight of 276.21 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 82994915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).