3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one

C17H14N4O4 — CID 135630512

IUPAC3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIInChI=1S/C17H14N4O4/c1-10-7-13(21(24)25)8-12(16(10)22)9-18-20-11(2)19-15-6-4-3-5-14(15)17(20)23/h3-9,22H,1-2H3/b18-9+
InChIKeyQLTQZWVOUNTISN-GIJQJNRQSA-N
MW338.32 g/mol
LogP2.51
Rot. Bonds3

About 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one

3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 135630512) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID135630512
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIInChI=1S/C17H14N4O4/c1-10-7-13(21(24)25)8-12(16(10)22)9-18-20-11(2)19-15-6-4-3-5-14(15)17(20)23/h3-9,22H,1-2H3/b18-9+
InChIKeyQLTQZWVOUNTISN-GIJQJNRQSA-N
XLogP2.51
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-phenyl-4(3H)-quinazolinone
CID 135539638
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)quinazolin-4-one
CID 86294869
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
3-{[(E)-(2-hydroxy-5-nitrophenyl)methylidene]amino}-2-(phenoxymethyl)quinazolin-4(3H)-one
CID 135521493
3-{[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylidene]amino}-2-[({[(1E)-1-phenylethylidene]amino}oxy)methyl]quinazolin-4(3H)-one
CID 135549777
3-{[(E)-(2-hydroxy-5-nitrophenyl)methylidene]amino}-2-[({[(1E)-1-phenylethylidene]amino}oxy)methyl]quinazolin-4(3H)-one
CID 135549787
4(3H)-Quinazolinone, 3-(3,5-dimethyl-4-hydroxyphenyl)-2-propyl-
CID 64086
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
CID 135415379
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449584
3-(4-(((2-Hydroxy-3-nitrophenyl)methylene)amino)phenyl)-2-methyl-4(3H)-quinazolinone
CID 63458
4(3H)-Quinazolinone, 3-(3,5-dimethyl-4-hydroxyphenyl)-2-ethyl-
CID 63757

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one (CID 135630512) is 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one is Cc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O.
What is the InChIKey of 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is QLTQZWVOUNTISN-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-10-7-13(21(24)25)8-12(16(10)22)9-18-20-11(2)19-15-6-4-3-5-14(15)17(20)23/h3-9,22H,1-2H3/b18-9+.
What are the key properties of 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 338.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 135630512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).