3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one

C16H12BrN3O — CID 25197636

IUPAC3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CBr)n1/N=C/c1ccccc1
InChIInChI=1S/C16H12BrN3O/c17-10-15-19-14-9-5-4-8-13(14)16(21)20(15)18-11-12-6-2-1-3-7-12/h1-9,11H,10H2/b18-11+
InChIKeyJOHCUIIFDQADNC-WOJGMQOQSA-N
MW342.20 g/mol
LogP3.17
Rot. Bonds3

About 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one

3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one (PubChem CID 25197636) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one
PubChem CID25197636
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CBr)n1/N=C/c1ccccc1
InChIInChI=1S/C16H12BrN3O/c17-10-15-19-14-9-5-4-8-13(14)16(21)20(15)18-11-12-6-2-1-3-7-12/h1-9,11H,10H2/b18-11+
InChIKeyJOHCUIIFDQADNC-WOJGMQOQSA-N
XLogP3.17
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(4-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6863150
3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
CID 166593604
3-[(4-methylphenyl)methylideneamino]-2-(morpholin-4-ylmethyl)quinazolin-4-one
CID 171364307
2-(bromomethyl)-3-methylquinazolin-4-one
CID 15707759
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
2-propyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 1387491
2-phenyl-3-(pyridin-4-ylmethylideneamino)quinazolin-4-one
CID 4025421
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6863529
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
2-phenyl-3-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 71566728
2-methyl-3-(pyridin-3-ylmethylideneamino)quinazolin-4-one
CID 882703

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one?
The IUPAC name of 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one (CID 25197636) is 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one?
The canonical SMILES for 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one is O=c1c2ccccc2nc(CBr)n1/N=C/c1ccccc1.
What is the InChIKey of 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one?
The InChIKey is JOHCUIIFDQADNC-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-10-15-19-14-9-5-4-8-13(14)16(21)20(15)18-11-12-6-2-1-3-7-12/h1-9,11H,10H2/b18-11+.
What are the key properties of 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one?
3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one has a molecular weight of 342.20 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one is sourced from PubChem (CID 25197636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).