ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate

C15H15F3N2O3 — CID 163219069

IUPACethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C15H15F3N2O3/c1-3-20-12-7-9(15(16,17)18)5-6-10(12)14(22)11(19-20)8-13(21)23-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyBBMLISJWWQDBGT-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate

ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate (PubChem CID 163219069) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
PubChem CID163219069
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C15H15F3N2O3/c1-3-20-12-7-9(15(16,17)18)5-6-10(12)14(22)11(19-20)8-13(21)23-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyBBMLISJWWQDBGT-UHFFFAOYSA-N
XLogP2.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate (CID 163219069) is ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate is CCOC(=O)Cc1nn(CC)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The InChIKey is BBMLISJWWQDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-3-20-12-7-9(15(16,17)18)5-6-10(12)14(22)11(19-20)8-13(21)23-4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate?
ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate has a molecular weight of 328.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetate is sourced from PubChem (CID 163219069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).