ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate

C12H9F3N2O3 — CID 135401665

IUPACethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C12H9F3N2O3/c1-2-20-10(19)6-3-4-8-7(5-6)9(18)17-11(16-8)12(13,14)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyOBBHPRQRZBYBHN-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.12
Rot. Bonds2

About ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate

ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate (PubChem CID 135401665) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate
PubChem CID135401665
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Nameethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C12H9F3N2O3/c1-2-20-10(19)6-3-4-8-7(5-6)9(18)17-11(16-8)12(13,14)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyOBBHPRQRZBYBHN-UHFFFAOYSA-N
XLogP2.12
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate?
The IUPAC name of ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate (CID 135401665) is ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate is CCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate?
The InChIKey is OBBHPRQRZBYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-2-20-10(19)6-3-4-8-7(5-6)9(18)17-11(16-8)12(13,14)15/h3-5H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate?
ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate is sourced from PubChem (CID 135401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).