1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid

C11H7F3N2O4 — CID 117263380

IUPAC1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid
SMILESCn1c(=O)n(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C11H7F3N2O4/c1-15-7-5(3-2-4-6(7)11(12,13)14)8(17)16(9(15)18)10(19)20/h2-4H,1H3,(H,19,20)
InChIKeyZZRBMSNIWLXFOR-UHFFFAOYSA-N
MW288.18 g/mol
LogP1.25
Rot. Bonds

About 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid

1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid (PubChem CID 117263380) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid
PubChem CID117263380
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Name1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid
SMILESCn1c(=O)n(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C11H7F3N2O4/c1-15-7-5(3-2-4-6(7)11(12,13)14)8(17)16(9(15)18)10(19)20/h2-4H,1H3,(H,19,20)
InChIKeyZZRBMSNIWLXFOR-UHFFFAOYSA-N
XLogP1.25
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid?
The IUPAC name of 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid (CID 117263380) is 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid.
What is the SMILES notation for 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid?
The canonical SMILES for 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid is Cn1c(=O)n(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid?
The InChIKey is ZZRBMSNIWLXFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c1-15-7-5(3-2-4-6(7)11(12,13)14)8(17)16(9(15)18)10(19)20/h2-4H,1H3,(H,19,20).
What are the key properties of 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid?
1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid has a molecular weight of 288.18 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid is sourced from PubChem (CID 117263380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).