3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid

C11H8F2N2O3 — CID 156896020

IUPAC3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2cc(C(F)F)nnc12
InChIInChI=1S/C11H8F2N2O3/c1-18-8-4-6(11(16)17)2-5-3-7(10(12)13)14-15-9(5)8/h2-4,10H,1H3,(H,16,17)
InChIKeyLSCJLPWURCCICL-UHFFFAOYSA-N
MW254.19 g/mol
LogP2.27
Rot. Bonds3

About 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid

3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid (PubChem CID 156896020) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid
PubChem CID156896020
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2cc(C(F)F)nnc12
InChIInChI=1S/C11H8F2N2O3/c1-18-8-4-6(11(16)17)2-5-3-7(10(12)13)14-15-9(5)8/h2-4,10H,1H3,(H,16,17)
InChIKeyLSCJLPWURCCICL-UHFFFAOYSA-N
XLogP2.27
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid (CID 156896020) is 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid is COc1cc(C(=O)O)cc2cc(C(F)F)nnc12.
What is the InChIKey of 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid?
The InChIKey is LSCJLPWURCCICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c1-18-8-4-6(11(16)17)2-5-3-7(10(12)13)14-15-9(5)8/h2-4,10H,1H3,(H,16,17).
What are the key properties of 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid?
3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-8-methoxycinnoline-6-carboxylic acid is sourced from PubChem (CID 156896020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).