methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate

C12H9F3N2O3 — CID 156896120

IUPACmethyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nnc(C(F)(F)F)cc2c1
InChIInChI=1S/C12H9F3N2O3/c1-19-8-4-7(11(18)20-2)3-6-5-9(12(13,14)15)16-17-10(6)8/h3-5H,1-2H3
InChIKeyXJRMXJGWKBKGNY-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.44
Rot. Bonds2

About methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate

methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate (PubChem CID 156896120) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate
PubChem CID156896120
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nnc(C(F)(F)F)cc2c1
InChIInChI=1S/C12H9F3N2O3/c1-19-8-4-7(11(18)20-2)3-6-5-9(12(13,14)15)16-17-10(6)8/h3-5H,1-2H3
InChIKeyXJRMXJGWKBKGNY-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate?
The IUPAC name of methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate (CID 156896120) is methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate.
What is the SMILES notation for methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate?
The canonical SMILES for methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate is COC(=O)c1cc(OC)c2nnc(C(F)(F)F)cc2c1.
What is the InChIKey of methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate?
The InChIKey is XJRMXJGWKBKGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-19-8-4-7(11(18)20-2)3-6-5-9(12(13,14)15)16-17-10(6)8/h3-5H,1-2H3.
What are the key properties of methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate?
methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-3-(trifluoromethyl)cinnoline-6-carboxylate is sourced from PubChem (CID 156896120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).