N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide

C16H12N4O4 — CID 135445504

IUPACN-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide
SMILESCc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2c1
InChIInChI=1S/C16H12N4O4/c1-9-2-7-13-12(8-9)15(22)19-16(17-13)18-14(21)10-3-5-11(6-4-10)20(23)24/h2-8H,1H3,(H2,17,18,19,21,22)
InChIKeyYYMUMJHOYWFECI-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.39
Rot. Bonds3

About N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide

N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide (PubChem CID 135445504) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide
PubChem CID135445504
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC NameN-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide
SMILESCc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2c1
InChIInChI=1S/C16H12N4O4/c1-9-2-7-13-12(8-9)15(22)19-16(17-13)18-14(21)10-3-5-11(6-4-10)20(23)24/h2-8H,1H3,(H2,17,18,19,21,22)
InChIKeyYYMUMJHOYWFECI-UHFFFAOYSA-N
XLogP2.39
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 23763029
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide
CID 29195167
(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 135544370
2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137048480
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 86261834
4-methyl-N-[5-[[(4-nitrophenyl)methylamino]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 170066721
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
4-fluoro-N-(8-oxo-7H-[1,3]dioxolo[4,5-g]quinazolin-6-yl)benzamide
CID 135509711
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide
CID 104938740
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
CID 135932530

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide (CID 135445504) is N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide is Cc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2c1.
What is the InChIKey of N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide?
The InChIKey is YYMUMJHOYWFECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-9-2-7-13-12(8-9)15(22)19-16(17-13)18-14(21)10-3-5-11(6-4-10)20(23)24/h2-8H,1H3,(H2,17,18,19,21,22).
What are the key properties of N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide?
N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide has a molecular weight of 324.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 135445504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).