N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide

C11H10N4O3 — CID 135513600

IUPACN-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O3/c1-7-2-4-8(5-3-7)14-11(16)9-10(15(17)18)13-6-12-9/h2-6H,1H3,(H,12,13)(H,14,16)
InChIKeyWIWFXBMFUPVUOD-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.88
Rot. Bonds3

About N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide

N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide (PubChem CID 135513600) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide
PubChem CID135513600
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC NameN-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nc[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O3/c1-7-2-4-8(5-3-7)14-11(16)9-10(15(17)18)13-6-12-9/h2-6H,1H3,(H,12,13)(H,14,16)
InChIKeyWIWFXBMFUPVUOD-UHFFFAOYSA-N
XLogP1.88
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
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

4-N-(4-methylphenyl)-5-N-(2-nitrophenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736421
5-N-methyl-4-N-(4-nitrophenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736407
4-(hydrazinecarbonyl)-N-(4-methylphenyl)-1H-imidazole-5-carboxamide
CID 823571
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
5-nitro-N-[(4-nitrophenyl)methylideneamino]-1H-imidazole-4-carboxamide
CID 135539369
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(4-tert-butylphenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 110683972
tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
CID 16746629
methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 118419661
tert-butyl 2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
CID 16746593
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
5-methyl-N-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxamide
CID 110683987

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide (CID 135513600) is N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide is Cc1ccc(NC(=O)c2nc[nH]c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide?
The InChIKey is WIWFXBMFUPVUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-7-2-4-8(5-3-7)14-11(16)9-10(15(17)18)13-6-12-9/h2-6H,1H3,(H,12,13)(H,14,16).
What are the key properties of N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide?
N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide has a molecular weight of 246.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 135513600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).