3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid

C11H7F3N2O3 — CID 156896077

IUPAC3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(OC(F)(F)F)c2nn1
InChIInChI=1S/C11H7F3N2O3/c1-5-2-6-3-7(10(17)18)4-8(9(6)16-15-5)19-11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeySVOXKMIVDIYQRI-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.54
Rot. Bonds2

About 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid

3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid (PubChem CID 156896077) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid
PubChem CID156896077
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(OC(F)(F)F)c2nn1
InChIInChI=1S/C11H7F3N2O3/c1-5-2-6-3-7(10(17)18)4-8(9(6)16-15-5)19-11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeySVOXKMIVDIYQRI-UHFFFAOYSA-N
XLogP2.54
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid
CID 156872796
lithium 8-methoxy-3-methylcinnoline-6-carboxylate
CID 168823639
2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134661419
3-amino-4-fluoro-5-(trifluoromethoxy)benzoic acid
CID 134649980
6-methyl-3-nitro-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134672820
2-ethyl-3-(trifluoromethoxy)quinoline-6-carboxylic acid
CID 155306258
CID 172747155
CID 172747155
[2-fluoro-4-methyl-5-(trifluoromethoxy)phenyl]carbamic acid
CID 175536008
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
4-amino-3-methyl-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118811808
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
2-iodo-3-methyl-5-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 130113015

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid?
The IUPAC name of 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid (CID 156896077) is 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid.
What is the SMILES notation for 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid?
The canonical SMILES for 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid is Cc1cc2cc(C(=O)O)cc(OC(F)(F)F)c2nn1.
What is the InChIKey of 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid?
The InChIKey is SVOXKMIVDIYQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c1-5-2-6-3-7(10(17)18)4-8(9(6)16-15-5)19-11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid?
3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid has a molecular weight of 272.18 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(trifluoromethoxy)cinnoline-6-carboxylic acid is sourced from PubChem (CID 156896077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).