3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid

C11H8N4O6 — CID 60846112

IUPAC3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c[nH]c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O6/c16-9(7-4-12-11(19)14-7)13-6-2-1-5(10(17)18)3-8(6)15(20)21/h1-4H,(H,13,16)(H,17,18)(H2,12,14,19)
InChIKeyVHCZIWXVOIWRLT-UHFFFAOYSA-N
MW292.21 g/mol
LogP0.56
Rot. Bonds4

About 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid

3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid (PubChem CID 60846112) has the molecular formula C11H8N4O6 and a molecular weight of 292.21 g/mol. Its IUPAC name is 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
PubChem CID60846112
Molecular FormulaC11H8N4O6
Molecular Weight292.21 g/mol
Exact Mass292.04
IUPAC Name3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c[nH]c(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O6/c16-9(7-4-12-11(19)14-7)13-6-2-1-5(10(17)18)3-8(6)15(20)21/h1-4H,(H,13,16)(H,17,18)(H2,12,14,19)
InChIKeyVHCZIWXVOIWRLT-UHFFFAOYSA-N
XLogP0.56
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 50.56
H-Bond Donors ≤ 54
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

3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 60846126
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63021820
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methyl-4-nitrobenzamide
CID 3718299
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741848
4-anilino-3-nitrobenzoic acid
CID 3824366
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid (CID 60846112) is 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2c[nH]c(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid?
The InChIKey is VHCZIWXVOIWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O6/c16-9(7-4-12-11(19)14-7)13-6-2-1-5(10(17)18)3-8(6)15(20)21/h1-4H,(H,13,16)(H,17,18)(H2,12,14,19).
What are the key properties of 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid?
3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid has a molecular weight of 292.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 60846112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).