3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one

C15H11N3O4 — CID 137007120

IUPAC3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C15H11N3O4/c19-12-6-5-9(13(20)14(12)21)7-17-18-8-16-11-4-2-1-3-10(11)15(18)22/h1-8,19-21H/b17-7+
InChIKeyISVOEKHJNOIORQ-REZTVBANSA-N
MW297.27 g/mol
LogP1.40
Rot. Bonds2

About 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one

3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 137007120) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID137007120
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C15H11N3O4/c19-12-6-5-9(13(20)14(12)21)7-17-18-8-16-11-4-2-1-3-10(11)15(18)22/h1-8,19-21H/b17-7+
InChIKeyISVOEKHJNOIORQ-REZTVBANSA-N
XLogP1.40
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dihydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135433285
3-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-methylquinazolin-4-one
CID 135676089
3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-propylquinazolin-4-one
CID 135449585
3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135562884
3-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449589
2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-methylquinazolin-4-one
CID 168282441
2-nitro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136167981
2-[(E)-2-(2,3,4-trihydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 136168007
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007140
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007141
3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide
CID 137007150
4-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]butanamide
CID 137007151

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one (CID 137007120) is 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2ncn1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is ISVOEKHJNOIORQ-REZTVBANSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-12-6-5-9(13(20)14(12)21)7-17-18-8-16-11-4-2-1-3-10(11)15(18)22/h1-8,19-21H/b17-7+.
What are the key properties of 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 297.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137007120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).