methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate

C12H9F3N2O4 — CID 175394010

IUPACmethyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate
SMILESCOC(=O)c1nnc2cc(OC)ccc2c1OC(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-19-6-3-4-7-8(5-6)16-17-9(11(18)20-2)10(7)21-12(13,14)15/h3-5H,1-2H3
InChIKeyZHMOTTJGFYKLSR-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.32
Rot. Bonds3

About methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate

methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate (PubChem CID 175394010) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate
PubChem CID175394010
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Namemethyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate
SMILESCOC(=O)c1nnc2cc(OC)ccc2c1OC(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-19-6-3-4-7-8(5-6)16-17-9(11(18)20-2)10(7)21-12(13,14)15/h3-5H,1-2H3
InChIKeyZHMOTTJGFYKLSR-UHFFFAOYSA-N
XLogP2.32
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate?
The IUPAC name of methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate (CID 175394010) is methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate.
What is the SMILES notation for methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate?
The canonical SMILES for methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate is COC(=O)c1nnc2cc(OC)ccc2c1OC(F)(F)F.
What is the InChIKey of methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate?
The InChIKey is ZHMOTTJGFYKLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c1-19-6-3-4-7-8(5-6)16-17-9(11(18)20-2)10(7)21-12(13,14)15/h3-5H,1-2H3.
What are the key properties of methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate?
methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate has a molecular weight of 302.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-4-(trifluoromethoxy)cinnoline-3-carboxylate is sourced from PubChem (CID 175394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).