4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide

C17H14N4O3 — CID 26086024

IUPAC4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O3/c1-12-2-5-14(6-3-12)19-17(22)13-4-7-15(16(10-13)21(23)24)20-9-8-18-11-20/h2-11H,1H3,(H,19,22)
InChIKeyARIDDUMETCTCMO-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.34
Rot. Bonds4

About 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide

4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide (PubChem CID 26086024) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
PubChem CID26086024
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N4O3/c1-12-2-5-14(6-3-12)19-17(22)13-4-7-15(16(10-13)21(23)24)20-9-8-18-11-20/h2-11H,1H3,(H,19,22)
InChIKeyARIDDUMETCTCMO-UHFFFAOYSA-N
XLogP3.34
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide
CID 58443624
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide
CID 46454270
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide (CID 26086024) is 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide?
The InChIKey is ARIDDUMETCTCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12-2-5-14(6-3-12)19-17(22)13-4-7-15(16(10-13)21(23)24)20-9-8-18-11-20/h2-11H,1H3,(H,19,22).
What are the key properties of 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide?
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide has a molecular weight of 322.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 26086024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).