7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one

C15H8F3N3O3 — CID 166447364

IUPAC7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2nc(C(F)(F)F)n1-c1ccccc1
InChIInChI=1S/C15H8F3N3O3/c16-15(17,18)14-19-12-8-10(21(23)24)6-7-11(12)13(22)20(14)9-4-2-1-3-5-9/h1-8H
InChIKeyOYMWFYXYNZUXAE-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.31
Rot. Bonds2

About 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one

7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one (PubChem CID 166447364) has the molecular formula C15H8F3N3O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
PubChem CID166447364
Molecular FormulaC15H8F3N3O3
Molecular Weight335.24 g/mol
Exact Mass335.05
IUPAC Name7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2nc(C(F)(F)F)n1-c1ccccc1
InChIInChI=1S/C15H8F3N3O3/c16-15(17,18)14-19-12-8-10(21(23)24)6-7-11(12)13(22)20(14)9-4-2-1-3-5-9/h1-8H
InChIKeyOYMWFYXYNZUXAE-UHFFFAOYSA-N
XLogP3.31
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
3-(4-nitrophenyl)-2-(trifluoromethyl)benzimidazol-5-ol
CID 15175571
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
3-amino-7-nitro-2,4-diphenylisoquinolin-1-one
CID 15696009
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
6-nitro-2-phenylphthalazin-1-one
CID 86148503
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
3-nitroacridin-9-amine
CID 26592
1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
CID 67283381
3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
CID 143481243
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one (CID 166447364) is 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one is O=c1c2ccc([N+](=O)[O-])cc2nc(C(F)(F)F)n1-c1ccccc1.
What is the InChIKey of 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
The InChIKey is OYMWFYXYNZUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O3/c16-15(17,18)14-19-12-8-10(21(23)24)6-7-11(12)13(22)20(14)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one?
7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one has a molecular weight of 335.24 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 166447364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).