6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium

C15H11BrN2O — CID 134868787

IUPAC6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium
SMILESCc1c2cc(Br)ccc2nc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C15H11BrN2O/c1-10-13-9-12(16)7-8-14(13)17-15(18(10)19)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyQXIXAZVCWZDBEN-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.61
Rot. Bonds1

About 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium

6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium (PubChem CID 134868787) has the molecular formula C15H11BrN2O and a molecular weight of 315.17 g/mol. Its IUPAC name is 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium.

Molecular Properties

Compound Name6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium
PubChem CID134868787
Molecular FormulaC15H11BrN2O
Molecular Weight315.17 g/mol
Exact Mass314.01
IUPAC Name6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium
SMILESCc1c2cc(Br)ccc2nc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C15H11BrN2O/c1-10-13-9-12(16)7-8-14(13)17-15(18(10)19)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyQXIXAZVCWZDBEN-UHFFFAOYSA-N
XLogP3.61
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium?
The IUPAC name of 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium (CID 134868787) is 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium.
What is the SMILES notation for 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium?
The canonical SMILES for 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium is Cc1c2cc(Br)ccc2nc(-c2ccccc2)[n+]1[O-].
What is the InChIKey of 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium?
The InChIKey is QXIXAZVCWZDBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O/c1-10-13-9-12(16)7-8-14(13)17-15(18(10)19)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium?
6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium has a molecular weight of 315.17 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-3-oxido-2-phenylquinazolin-3-ium is sourced from PubChem (CID 134868787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).