1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one

C13H13F3N2O2 — CID 163219149

IUPAC1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
SMILESCCn1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H13F3N2O2/c1-2-18-11-7-8(13(14,15)16)3-4-9(11)12(20)10(17-18)5-6-19/h3-4,7,19H,2,5-6H2,1H3
InChIKeyCEIGKUIRFRPWBA-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.97
Rot. Bonds3

About 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one

1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one (PubChem CID 163219149) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
PubChem CID163219149
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
SMILESCCn1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H13F3N2O2/c1-2-18-11-7-8(13(14,15)16)3-4-9(11)12(20)10(17-18)5-6-19/h3-4,7,19H,2,5-6H2,1H3
InChIKeyCEIGKUIRFRPWBA-UHFFFAOYSA-N
XLogP1.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one (CID 163219149) is 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one is CCn1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The InChIKey is CEIGKUIRFRPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-18-11-7-8(13(14,15)16)3-4-9(11)12(20)10(17-18)5-6-19/h3-4,7,19H,2,5-6H2,1H3.
What are the key properties of 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one has a molecular weight of 286.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one is sourced from PubChem (CID 163219149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).