methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate

C11H9F2NO3 — CID 134646354

IUPACmethyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1OC(F)F
InChIInChI=1S/C11H9F2NO3/c1-6-3-4-7(10(15)16-2)9(8(6)5-14)17-11(12)13/h3-4,11H,1-2H3
InChIKeyDHEXCYWKWGZWSV-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate

methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate (PubChem CID 134646354) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
PubChem CID134646354
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Namemethyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#N)c1OC(F)F
InChIInChI=1S/C11H9F2NO3/c1-6-3-4-7(10(15)16-2)9(8(6)5-14)17-11(12)13/h3-4,11H,1-2H3
InChIKeyDHEXCYWKWGZWSV-UHFFFAOYSA-N
XLogP2.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 5-cyano-2-(difluoromethoxy)-3-hydroxybenzoate
CID 134646589
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 3-cyano-2-cyclopropyl-4-methylbenzoate
CID 175864169
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
CID 171000692

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate?
The IUPAC name of methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate (CID 134646354) is methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate.
What is the SMILES notation for methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate?
The canonical SMILES for methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate is COC(=O)c1ccc(C)c(C#N)c1OC(F)F.
What is the InChIKey of methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate?
The InChIKey is DHEXCYWKWGZWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-6-3-4-7(10(15)16-2)9(8(6)5-14)17-11(12)13/h3-4,11H,1-2H3.
What are the key properties of methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate?
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate has a molecular weight of 241.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate is sourced from PubChem (CID 134646354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).