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

C10H5F3N2O4 — CID 117263379

IUPAC2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid
SMILESO=C(O)n1c(=O)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C10H5F3N2O4/c11-10(12,13)5-3-1-2-4-6(5)14-8(17)15(7(4)16)9(18)19/h1-3H,(H,14,17)(H,18,19)
InChIKeyZDMTZKLLIYWOND-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.23
Rot. Bonds

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

2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid (PubChem CID 117263379) has the molecular formula C10H5F3N2O4 and a molecular weight of 274.15 g/mol. Its IUPAC name is 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid
PubChem CID117263379
Molecular FormulaC10H5F3N2O4
Molecular Weight274.15 g/mol
Exact Mass274.02
IUPAC Name2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid
SMILESO=C(O)n1c(=O)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C10H5F3N2O4/c11-10(12,13)5-3-1-2-4-6(5)14-8(17)15(7(4)16)9(18)19/h1-3H,(H,14,17)(H,18,19)
InChIKeyZDMTZKLLIYWOND-UHFFFAOYSA-N
XLogP1.23
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 68745449
3-cyclohexyl-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262016
3-(methylaminomethyl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117263244
1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid
CID 117263380
3-(oxolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261757
3-(thiolan-3-yl)-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261758
8-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione
CID 12592798
3-chloro-2-methyl-8-(trifluoromethyl)-1H-quinolin-4-one
CID 121236451
3-(3-hydroxypropyl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206090
3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206752
2-(9H-carbazol-1-yl)-2,2-difluoroacetic acid
CID 175399691
3-(thiolan-2-yl)-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206333

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid?
The IUPAC name of 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid (CID 117263379) is 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid?
The canonical SMILES for 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid is O=C(O)n1c(=O)[nH]c2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid?
The InChIKey is ZDMTZKLLIYWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O4/c11-10(12,13)5-3-1-2-4-6(5)14-8(17)15(7(4)16)9(18)19/h1-3H,(H,14,17)(H,18,19).
What are the key properties of 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid?
2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid has a molecular weight of 274.15 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-8-(trifluoromethyl)-1H-quinazoline-3-carboxylic acid is sourced from PubChem (CID 117263379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).