2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one

C16H12N4O3 — CID 880262

IUPAC2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O3/c1-11-18-14-8-4-3-7-13(14)16(21)19(11)17-10-12-6-2-5-9-15(12)20(22)23/h2-10H,1H3
InChIKeyDAWLTUNHZIHJJJ-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.50
Rot. Bonds3

About 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one

2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 880262) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID880262
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O3/c1-11-18-14-8-4-3-7-13(14)16(21)19(11)17-10-12-6-2-5-9-15(12)20(22)23/h2-10H,1H3
InChIKeyDAWLTUNHZIHJJJ-UHFFFAOYSA-N
XLogP2.50
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate
CID 6956958
3-[(E)-(2-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6908041
3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410884
3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126218778
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 936423
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6867165
3-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 136721220
2-methyl-3-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 136736737
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one (CID 880262) is 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is DAWLTUNHZIHJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-11-18-14-8-4-3-7-13(14)16(21)19(11)17-10-12-6-2-5-9-15(12)20(22)23/h2-10H,1H3.
What are the key properties of 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one?
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 308.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 880262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).