methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate

C11H9F2NO4 — CID 134646581

IUPACmethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(CO)c1C#N
InChIInChI=1S/C11H9F2NO4/c1-17-10(16)6-2-3-9(18-11(12)13)8(5-15)7(6)4-14/h2-3,11,15H,5H2,1H3
InChIKeyUBGPYHOCTAQZCP-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.44
Rot. Bonds4

About methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate

methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate (PubChem CID 134646581) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
PubChem CID134646581
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(OC(F)F)c(CO)c1C#N
InChIInChI=1S/C11H9F2NO4/c1-17-10(16)6-2-3-9(18-11(12)13)8(5-15)7(6)4-14/h2-3,11,15H,5H2,1H3
InChIKeyUBGPYHOCTAQZCP-UHFFFAOYSA-N
XLogP1.44
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651520
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
methyl 4-bromo-2-cyano-3-(hydroxymethyl)benzoate
CID 131274872
methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
CID 134649360
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The IUPAC name of methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate (CID 134646581) is methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate is COC(=O)c1ccc(OC(F)F)c(CO)c1C#N.
What is the InChIKey of methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
The InChIKey is UBGPYHOCTAQZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-17-10(16)6-2-3-9(18-11(12)13)8(5-15)7(6)4-14/h2-3,11,15H,5H2,1H3.
What are the key properties of methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate?
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate has a molecular weight of 257.19 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 134646581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).