methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate

C11H9F2NO4 — CID 134646242

IUPACmethyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
SMILESCOC(=O)c1c(C#N)cc(OC(F)F)cc1OC
InChIInChI=1S/C11H9F2NO4/c1-16-8-4-7(18-11(12)13)3-6(5-14)9(8)10(15)17-2/h3-4,11H,1-2H3
InChIKeyFIERPVMUVLFHBV-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.95
Rot. Bonds4

About methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate

methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate (PubChem CID 134646242) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
PubChem CID134646242
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
SMILESCOC(=O)c1c(C#N)cc(OC(F)F)cc1OC
InChIInChI=1S/C11H9F2NO4/c1-16-8-4-7(18-11(12)13)3-6(5-14)9(8)10(15)17-2/h3-4,11H,1-2H3
InChIKeyFIERPVMUVLFHBV-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-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
CID 134646728
methyl 4-(chloromethyl)-2-cyano-6-methoxybenzoate
CID 131373851
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
CID 134651625
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate?
The IUPAC name of methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate (CID 134646242) is methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate.
What is the SMILES notation for methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate?
The canonical SMILES for methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate is COC(=O)c1c(C#N)cc(OC(F)F)cc1OC.
What is the InChIKey of methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate?
The InChIKey is FIERPVMUVLFHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-16-8-4-7(18-11(12)13)3-6(5-14)9(8)10(15)17-2/h3-4,11H,1-2H3.
What are the key properties of methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate?
methyl 2-cyano-4-(difluoromethoxy)-6-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-4-(difluoromethoxy)-6-methoxybenzoate is sourced from PubChem (CID 134646242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).