3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide

C19H16N4O4 — CID 17429559

IUPAC3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4/c1-12-4-3-5-15(16(12)23(26)27)19(25)21-14-8-6-13(7-9-14)17(24)18-20-10-11-22(18)2/h3-11H,1-2H3,(H,21,25)
InChIKeyGWAGRQHVWLCKRP-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.12
Rot. Bonds5

About 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide

3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide (PubChem CID 17429559) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
PubChem CID17429559
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4/c1-12-4-3-5-15(16(12)23(26)27)19(25)21-14-8-6-13(7-9-14)17(24)18-20-10-11-22(18)2/h3-11H,1-2H3,(H,21,25)
InChIKeyGWAGRQHVWLCKRP-UHFFFAOYSA-N
XLogP3.12
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
CID 31933737
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
3,5-dimethyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 51187656
6-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 18149133
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
2-chloro-4,5-difluoro-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 39951792
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
4-methoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 17427516
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 31934343
2-cyclopentylsulfanyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 55876154
2,5-dimethoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 18192820
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide (CID 17429559) is 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
The InChIKey is GWAGRQHVWLCKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-12-4-3-5-15(16(12)23(26)27)19(25)21-14-8-6-13(7-9-14)17(24)18-20-10-11-22(18)2/h3-11H,1-2H3,(H,21,25).
What are the key properties of 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide has a molecular weight of 364.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 17429559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).