4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate

C17H13N4O4- — CID 6956958

IUPAC4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate
SMILESCc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-10-7-12(16(22)15(8-10)21(24)25)9-18-20-11(2)19-14-6-4-3-5-13(14)17(20)23/h3-9,22H,1-2H3/p-1/b18-9-
InChIKeyHIORSLGYQNBOLU-NVMNQCDNSA-M
MW337.32 g/mol
LogP1.88
Rot. Bonds3

About 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate

4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate (PubChem CID 6956958) has the molecular formula C17H13N4O4- and a molecular weight of 337.32 g/mol. Its IUPAC name is 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate
PubChem CID6956958
Molecular FormulaC17H13N4O4-
Molecular Weight337.32 g/mol
Exact Mass337.09
IUPAC Name4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate
SMILESCc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-10-7-12(16(22)15(8-10)21(24)25)9-18-20-11(2)19-14-6-4-3-5-13(14)17(20)23/h3-9,22H,1-2H3/p-1/b18-9-
InChIKeyHIORSLGYQNBOLU-NVMNQCDNSA-M
XLogP1.88
TPSA113.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126218778
3-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 136721220
3-[(E)-(2-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6908041
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6867165
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 936423
2-methyl-3-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 136736737
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255
6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293138

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate (CID 6956958) is 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate is Cc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate?
The InChIKey is HIORSLGYQNBOLU-NVMNQCDNSA-M. The full InChI is InChI=1S/C17H14N4O4/c1-10-7-12(16(22)15(8-10)21(24)25)9-18-20-11(2)19-14-6-4-3-5-13(14)17(20)23/h3-9,22H,1-2H3/p-1/b18-9-.
What are the key properties of 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate?
4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate has a molecular weight of 337.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 6956958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).