2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium

C16H13ClN2O — CID 739596

IUPAC2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium
SMILESCc1ccc2nc(CCl)[n+]([O-])c(-c3ccccc3)c2c1
InChIInChI=1S/C16H13ClN2O/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)19(20)15(10-17)18-14/h2-9H,10H2,1H3
InChIKeyWFFWEEOVGFHGGZ-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.58
Rot. Bonds2

About 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium

2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium (PubChem CID 739596) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium.

Molecular Properties

Compound Name2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium
PubChem CID739596
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium
SMILESCc1ccc2nc(CCl)[n+]([O-])c(-c3ccccc3)c2c1
InChIInChI=1S/C16H13ClN2O/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)19(20)15(10-17)18-14/h2-9H,10H2,1H3
InChIKeyWFFWEEOVGFHGGZ-UHFFFAOYSA-N
XLogP3.58
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium?
The IUPAC name of 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium (CID 739596) is 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium.
What is the SMILES notation for 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium?
The canonical SMILES for 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium is Cc1ccc2nc(CCl)[n+]([O-])c(-c3ccccc3)c2c1.
What is the InChIKey of 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium?
The InChIKey is WFFWEEOVGFHGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)19(20)15(10-17)18-14/h2-9H,10H2,1H3.
What are the key properties of 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium?
2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium has a molecular weight of 284.75 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium is sourced from PubChem (CID 739596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).