methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate

C12H10F2N2O3 — CID 166519733

IUPACmethyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nnc(C(F)F)cc2c1
InChIInChI=1S/C12H10F2N2O3/c1-18-9-5-7(12(17)19-2)3-6-4-8(11(13)14)15-16-10(6)9/h3-5,11H,1-2H3
InChIKeyVJSXSQCTZAWGCV-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate

methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate (PubChem CID 166519733) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate
PubChem CID166519733
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Namemethyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nnc(C(F)F)cc2c1
InChIInChI=1S/C12H10F2N2O3/c1-18-9-5-7(12(17)19-2)3-6-4-8(11(13)14)15-16-10(6)9/h3-5,11H,1-2H3
InChIKeyVJSXSQCTZAWGCV-UHFFFAOYSA-N
XLogP2.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate?
The IUPAC name of methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate (CID 166519733) is methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate?
The canonical SMILES for methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate is COC(=O)c1cc(OC)c2nnc(C(F)F)cc2c1.
What is the InChIKey of methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate?
The InChIKey is VJSXSQCTZAWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-18-9-5-7(12(17)19-2)3-6-4-8(11(13)14)15-16-10(6)9/h3-5,11H,1-2H3.
What are the key properties of methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate?
methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate has a molecular weight of 268.22 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylate is sourced from PubChem (CID 166519733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).