methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate

C11H9F2NO3 — CID 134646721

IUPACmethyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
SMILESCOC(=O)c1cc(C#N)c(C)cc1OC(F)F
InChIInChI=1S/C11H9F2NO3/c1-6-3-9(17-11(12)13)8(10(15)16-2)4-7(6)5-14/h3-4,11H,1-2H3
InChIKeyZKJLNNFDMQRPHQ-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.25
Rot. Bonds3

About methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate

methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate (PubChem CID 134646721) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
PubChem CID134646721
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Namemethyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
SMILESCOC(=O)c1cc(C#N)c(C)cc1OC(F)F
InChIInChI=1S/C11H9F2NO3/c1-6-3-9(17-11(12)13)8(10(15)16-2)4-7(6)5-14/h3-4,11H,1-2H3
InChIKeyZKJLNNFDMQRPHQ-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-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate?
The IUPAC name of methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate (CID 134646721) is methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate.
What is the SMILES notation for methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate?
The canonical SMILES for methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate is COC(=O)c1cc(C#N)c(C)cc1OC(F)F.
What is the InChIKey of methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate?
The InChIKey is ZKJLNNFDMQRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-6-3-9(17-11(12)13)8(10(15)16-2)4-7(6)5-14/h3-4,11H,1-2H3.
What are the key properties of methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate?
methyl 5-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 5-cyano-2-(difluoromethoxy)-4-methylbenzoate is sourced from PubChem (CID 134646721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).