methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate

C12H9F3N2O3 — CID 156896174

IUPACmethyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c2nnc(C)cc2c1
InChIInChI=1S/C12H9F3N2O3/c1-6-3-7-4-8(11(18)19-2)5-9(10(7)17-16-6)20-12(13,14)15/h3-5H,1-2H3
InChIKeyZKSINZRVNHZSOH-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.62
Rot. Bonds2

About methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate

methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate (PubChem CID 156896174) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate
PubChem CID156896174
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c2nnc(C)cc2c1
InChIInChI=1S/C12H9F3N2O3/c1-6-3-7-4-8(11(18)19-2)5-9(10(7)17-16-6)20-12(13,14)15/h3-5H,1-2H3
InChIKeyZKSINZRVNHZSOH-UHFFFAOYSA-N
XLogP2.62
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate?
The IUPAC name of methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate (CID 156896174) is methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate?
The canonical SMILES for methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate is COC(=O)c1cc(OC(F)(F)F)c2nnc(C)cc2c1.
What is the InChIKey of methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate?
The InChIKey is ZKSINZRVNHZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-6-3-7-4-8(11(18)19-2)5-9(10(7)17-16-6)20-12(13,14)15/h3-5H,1-2H3.
What are the key properties of methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate?
methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylate is sourced from PubChem (CID 156896174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).