1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione

C16H10F3N3O4 — CID 12812383

IUPAC1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C16H10F3N3O4/c17-16(18,19)9-20-14(23)12-6-1-2-7-13(12)21(15(20)24)10-4-3-5-11(8-10)22(25)26/h1-8H,9H2
InChIKeyLPMCTGUZSYUQLX-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione

1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione (PubChem CID 12812383) has the molecular formula C16H10F3N3O4 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
PubChem CID12812383
Molecular FormulaC16H10F3N3O4
Molecular Weight365.27 g/mol
Exact Mass365.06
IUPAC Name1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C16H10F3N3O4/c17-16(18,19)9-20-14(23)12-6-1-2-7-13(12)21(15(20)24)10-4-3-5-11(8-10)22(25)26/h1-8H,9H2
InChIKeyLPMCTGUZSYUQLX-UHFFFAOYSA-N
XLogP2.62
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
CID 154079295
1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 12764179
2-[3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 83290039
3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
CID 46247353
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
CID 71959572
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione
CID 46247349

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The IUPAC name of 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione (CID 12812383) is 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione is O=c1c2ccccc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1CC(F)(F)F.
What is the InChIKey of 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The InChIKey is LPMCTGUZSYUQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O4/c17-16(18,19)9-20-14(23)12-6-1-2-7-13(12)21(15(20)24)10-4-3-5-11(8-10)22(25)26/h1-8H,9H2.
What are the key properties of 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione has a molecular weight of 365.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione is sourced from PubChem (CID 12812383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).