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

C18H14N4O4 — CID 31933737

IUPACN-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O4/c1-21-11-10-19-17(21)16(23)12-6-8-13(9-7-12)20-18(24)14-4-2-3-5-15(14)22(25)26/h2-11H,1H3,(H,20,24)
InChIKeyXSIOTPJWZINQMK-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.81
Rot. Bonds5

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

N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide (PubChem CID 31933737) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
PubChem CID31933737
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC NameN-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O4/c1-21-11-10-19-17(21)16(23)12-6-8-13(9-7-12)20-18(24)14-4-2-3-5-15(14)22(25)26/h2-11H,1H3,(H,20,24)
InChIKeyXSIOTPJWZINQMK-UHFFFAOYSA-N
XLogP2.81
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.81
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

3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
CID 17429559
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
2-chloro-4,5-difluoro-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 39951792
6-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 18149133
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
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-methyl-N-[4-[[(2-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3393738
4-(difluoromethylsulfanyl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 18206147
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide (CID 31933737) is N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide is Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
The InChIKey is XSIOTPJWZINQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-21-11-10-19-17(21)16(23)12-6-8-13(9-7-12)20-18(24)14-4-2-3-5-15(14)22(25)26/h2-11H,1H3,(H,20,24).
What are the key properties of N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide?
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide has a molecular weight of 350.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 31933737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).