methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate

C11H9F2NO4 — CID 134646239

IUPACmethyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
SMILESCOC(=O)c1c(OC(F)F)ccc(OC)c1C#N
InChIInChI=1S/C11H9F2NO4/c1-16-7-3-4-8(18-11(12)13)9(6(7)5-14)10(15)17-2/h3-4,11H,1-2H3
InChIKeyAGTUAANNNUEMJZ-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.95
Rot. Bonds4

About methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate

methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 134646239) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
PubChem CID134646239
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
SMILESCOC(=O)c1c(OC(F)F)ccc(OC)c1C#N
InChIInChI=1S/C11H9F2NO4/c1-16-7-3-4-8(18-11(12)13)9(6(7)5-14)10(15)17-2/h3-4,11H,1-2H3
InChIKeyAGTUAANNNUEMJZ-UHFFFAOYSA-N
XLogP1.95
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
methyl 2-[3-cyano-2-(difluoromethoxy)-4-methoxyphenyl]acetate
CID 134635055
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
methyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134645930
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate (CID 134646239) is methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate is COC(=O)c1c(OC(F)F)ccc(OC)c1C#N.
What is the InChIKey of methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is AGTUAANNNUEMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-16-7-3-4-8(18-11(12)13)9(6(7)5-14)10(15)17-2/h3-4,11H,1-2H3.
What are the key properties of methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate?
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 257.19 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 134646239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).