methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate

C10H6F3NO4 — CID 134647662

IUPACmethyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)ccc(OC(F)(F)F)c1O
InChIInChI=1S/C10H6F3NO4/c1-17-9(16)7-5(4-14)2-3-6(8(7)15)18-10(11,12)13/h2-3,15H,1H3
InChIKeyQWHLNJAQLRMQIX-UHFFFAOYSA-N
MW261.15 g/mol
LogP1.95
Rot. Bonds2

About methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate

methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate (PubChem CID 134647662) has the molecular formula C10H6F3NO4 and a molecular weight of 261.15 g/mol. Its IUPAC name is methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
PubChem CID134647662
Molecular FormulaC10H6F3NO4
Molecular Weight261.15 g/mol
Exact Mass261.02
IUPAC Namemethyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)ccc(OC(F)(F)F)c1O
InChIInChI=1S/C10H6F3NO4/c1-17-9(16)7-5(4-14)2-3-6(8(7)15)18-10(11,12)13/h2-3,15H,1H3
InChIKeyQWHLNJAQLRMQIX-UHFFFAOYSA-N
XLogP1.95
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate (CID 134647662) is methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate is COC(=O)c1c(C#N)ccc(OC(F)(F)F)c1O.
What is the InChIKey of methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate?
The InChIKey is QWHLNJAQLRMQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO4/c1-17-9(16)7-5(4-14)2-3-6(8(7)15)18-10(11,12)13/h2-3,15H,1H3.
What are the key properties of methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate?
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate has a molecular weight of 261.15 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).