2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

C16H12F3N3O3 — CID 46613504

IUPAC2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CC(F)(F)F
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)9-21-14(10-4-3-5-11(8-10)22(24)25)20-13-7-2-1-6-12(13)15(21)23/h1-8,14,20H,9H2
InChIKeyANHANQJFTJWRNK-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.72
Rot. Bonds3

About 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 46613504) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
PubChem CID46613504
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CC(F)(F)F
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)9-21-14(10-4-3-5-11(8-10)22(24)25)20-13-7-2-1-6-12(13)15(21)23/h1-8,14,20H,9H2
InChIKeyANHANQJFTJWRNK-UHFFFAOYSA-N
XLogP3.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113
2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4789027
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25351324
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25347176
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1104815
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461
3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 3115665
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011931
3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 171934294

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (CID 46613504) is 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1CC(F)(F)F.
What is the InChIKey of 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ANHANQJFTJWRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c17-16(18,19)9-21-14(10-4-3-5-11(8-10)22(24)25)20-13-7-2-1-6-12(13)15(21)23/h1-8,14,20H,9H2.
What are the key properties of 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 351.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 46613504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).