methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate

C12H10F2N2O3 — CID 156896156

IUPACmethyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)c2nnc(C)cc2c1
InChIInChI=1S/C12H10F2N2O3/c1-6-3-7-4-8(11(17)18-2)5-9(19-12(13)14)10(7)16-15-6/h3-5,12H,1-2H3
InChIKeyITUUFTBCWFXPTA-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.33
Rot. Bonds3

About methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate

methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate (PubChem CID 156896156) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate
PubChem CID156896156
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Namemethyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)c2nnc(C)cc2c1
InChIInChI=1S/C12H10F2N2O3/c1-6-3-7-4-8(11(17)18-2)5-9(19-12(13)14)10(7)16-15-6/h3-5,12H,1-2H3
InChIKeyITUUFTBCWFXPTA-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate?
The IUPAC name of methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate (CID 156896156) is methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate.
What is the SMILES notation for methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate?
The canonical SMILES for methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate is COC(=O)c1cc(OC(F)F)c2nnc(C)cc2c1.
What is the InChIKey of methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate?
The InChIKey is ITUUFTBCWFXPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-6-3-7-4-8(11(17)18-2)5-9(19-12(13)14)10(7)16-15-6/h3-5,12H,1-2H3.
What are the key properties of methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate?
methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate has a molecular weight of 268.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(difluoromethoxy)-3-methylcinnoline-6-carboxylate is sourced from PubChem (CID 156896156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).