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

C15H15F3N2O3 — CID 163218964

IUPACmethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(C(C)C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C15H15F3N2O3/c1-8(2)20-12-6-9(15(16,17)18)4-5-10(12)14(22)11(19-20)7-13(21)23-3/h4-6,8H,7H2,1-3H3
InChIKeyNYINNJKIHXSSQU-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.71
Rot. Bonds3

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

methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate (PubChem CID 163218964) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
PubChem CID163218964
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Namemethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(C(C)C)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C15H15F3N2O3/c1-8(2)20-12-6-9(15(16,17)18)4-5-10(12)14(22)11(19-20)7-13(21)23-3/h4-6,8H,7H2,1-3H3
InChIKeyNYINNJKIHXSSQU-UHFFFAOYSA-N
XLogP2.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate (CID 163218964) is methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate is COC(=O)Cc1nn(C(C)C)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
The InChIKey is NYINNJKIHXSSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-8(2)20-12-6-9(15(16,17)18)4-5-10(12)14(22)11(19-20)7-13(21)23-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate?
methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate has a molecular weight of 328.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate is sourced from PubChem (CID 163218964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).