3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C16H12BrN3O2 — CID 135576466

IUPAC3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN3O2/c1-10-19-14-5-3-2-4-13(14)16(22)20(10)18-9-11-8-12(17)6-7-15(11)21/h2-9,21H,1H3/b18-9+
InChIKeyWLZVVUFUUOLBFU-GIJQJNRQSA-N
MW358.20 g/mol
LogP3.06
Rot. Bonds2

About 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one

3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 135576466) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID135576466
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN3O2/c1-10-19-14-5-3-2-4-13(14)16(22)20(10)18-9-11-8-12(17)6-7-15(11)21/h2-9,21H,1H3/b18-9+
InChIKeyWLZVVUFUUOLBFU-GIJQJNRQSA-N
XLogP3.06
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-phenyl-4(3H)-quinazolinone
CID 135539638
3-[(2,4-dihydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135433285
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
2-[2-(5-bromo-2-hydroxyphenyl)vinyl]-3-(2-hydroxyethyl)-4(3H)-quinazolinone
CID 135588678
2-(2-bromo-6-hydroxyphenyl)-3H-quinazolin-4-one
CID 136044082
3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6904442
(E)-3-(4-bromophenyl)-2-(2-hydroxystyryl)quinazolin-4(3H)-one
CID 135419108
2-[2-(5-Bromo-2-hydroxy-phenyl)-vinyl]-3-ethyl-3H-quinazolin-4-one
CID 135439014
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
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-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449589

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 135576466) is 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is WLZVVUFUUOLBFU-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c1-10-19-14-5-3-2-4-13(14)16(22)20(10)18-9-11-8-12(17)6-7-15(11)21/h2-9,21H,1H3/b18-9+.
What are the key properties of 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 358.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 135576466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).