3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C9H5F3N2O3 — CID 66571808

IUPAC3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)4-1-2-5-6(3-4)13-8(16)14(17)7(5)15/h1-3,17H,(H,13,16)
InChIKeyPVHBFZWAZPGILL-UHFFFAOYSA-N
MW246.14 g/mol
LogP0.95
Rot. Bonds

About 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 66571808) has the molecular formula C9H5F3N2O3 and a molecular weight of 246.14 g/mol. Its IUPAC name is 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID66571808
Molecular FormulaC9H5F3N2O3
Molecular Weight246.14 g/mol
Exact Mass246.03
IUPAC Name3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)4-1-2-5-6(3-4)13-8(16)14(17)7(5)15/h1-3,17H,(H,13,16)
InChIKeyPVHBFZWAZPGILL-UHFFFAOYSA-N
XLogP0.95
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 66571808) is 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O.
What is the InChIKey of 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is PVHBFZWAZPGILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3/c10-9(11,12)4-1-2-5-6(3-4)13-8(16)14(17)7(5)15/h1-3,17H,(H,13,16).
What are the key properties of 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 246.14 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 66571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).