methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate

C14H14N2O2 — CID 175395313

IUPACmethyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C#N)c(C(C)C)c(C#N)c1C
InChIInChI=1S/C14H14N2O2/c1-8(2)13-10(6-15)5-11(14(17)18-4)9(3)12(13)7-16/h5,8H,1-4H3
InChIKeyUVWPIOFNCPHAQJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.65
Rot. Bonds2

About methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate

methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate (PubChem CID 175395313) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate
PubChem CID175395313
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namemethyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C#N)c(C(C)C)c(C#N)c1C
InChIInChI=1S/C14H14N2O2/c1-8(2)13-10(6-15)5-11(14(17)18-4)9(3)12(13)7-16/h5,8H,1-4H3
InChIKeyUVWPIOFNCPHAQJ-UHFFFAOYSA-N
XLogP2.65
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate
CID 125468662
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate?
The IUPAC name of methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate (CID 175395313) is methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate.
What is the SMILES notation for methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate?
The canonical SMILES for methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate is COC(=O)c1cc(C#N)c(C(C)C)c(C#N)c1C.
What is the InChIKey of methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate?
The InChIKey is UVWPIOFNCPHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-8(2)13-10(6-15)5-11(14(17)18-4)9(3)12(13)7-16/h5,8H,1-4H3.
What are the key properties of methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate?
methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate has a molecular weight of 242.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate is sourced from PubChem (CID 175395313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).