N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide

C18H16N4O3 — CID 3561615

IUPACN-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(-c2cnc(NC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C18H16N4O3/c1-12-6-8-13(9-7-12)16-11-19-18(21(16)2)20-17(23)14-4-3-5-15(10-14)22(24)25/h3-11H,1-2H3,(H,19,20,23)
InChIKeyDDLZEXXPAREUPE-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.56
Rot. Bonds4

About N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide

N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide (PubChem CID 3561615) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide
PubChem CID3561615
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(-c2cnc(NC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C18H16N4O3/c1-12-6-8-13(9-7-12)16-11-19-18(21(16)2)20-17(23)14-4-3-5-15(10-14)22(24)25/h3-11H,1-2H3,(H,19,20,23)
InChIKeyDDLZEXXPAREUPE-UHFFFAOYSA-N
XLogP3.56
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.56
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

N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide
CID 5008870
ethane;3-methyl-N-(1-methyl-5-phenylimidazol-2-yl)benzamide
CID 145409289
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-nitrobenzamide
CID 873566
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
5-(4-chlorophenyl)-1-methyl-N-[(3-nitrophenyl)methyl]imidazol-2-amine
CID 4298645
1-methyl-N-[(3-methylphenyl)methyl]-5-(3-nitrophenyl)imidazol-2-amine
CID 1096481
N-[7-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-3-nitrobenzamide
CID 42694070
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 4308906

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide (CID 3561615) is N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide is Cc1ccc(-c2cnc(NC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1.
What is the InChIKey of N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide?
The InChIKey is DDLZEXXPAREUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-6-8-13(9-7-12)16-11-19-18(21(16)2)20-17(23)14-4-3-5-15(10-14)22(24)25/h3-11H,1-2H3,(H,19,20,23).
What are the key properties of N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide?
N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide has a molecular weight of 336.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3561615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).