ethyl 3,5-dicyano-2,4-dimethylbenzoate

C13H12N2O2 — CID 156825800

IUPACethyl 3,5-dicyano-2,4-dimethylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(C)c(C#N)c1C
InChIInChI=1S/C13H12N2O2/c1-4-17-13(16)11-5-10(6-14)8(2)12(7-15)9(11)3/h5H,4H2,1-3H3
InChIKeyBYKAHSGXRTXSQW-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.22
Rot. Bonds2

About ethyl 3,5-dicyano-2,4-dimethylbenzoate

ethyl 3,5-dicyano-2,4-dimethylbenzoate (PubChem CID 156825800) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 3,5-dicyano-2,4-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 3,5-dicyano-2,4-dimethylbenzoate
PubChem CID156825800
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 3,5-dicyano-2,4-dimethylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(C)c(C#N)c1C
InChIInChI=1S/C13H12N2O2/c1-4-17-13(16)11-5-10(6-14)8(2)12(7-15)9(11)3/h5H,4H2,1-3H3
InChIKeyBYKAHSGXRTXSQW-UHFFFAOYSA-N
XLogP2.22
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dicyano-2,4-dimethylbenzoate?
The IUPAC name of ethyl 3,5-dicyano-2,4-dimethylbenzoate (CID 156825800) is ethyl 3,5-dicyano-2,4-dimethylbenzoate.
What is the SMILES notation for ethyl 3,5-dicyano-2,4-dimethylbenzoate?
The canonical SMILES for ethyl 3,5-dicyano-2,4-dimethylbenzoate is CCOC(=O)c1cc(C#N)c(C)c(C#N)c1C.
What is the InChIKey of ethyl 3,5-dicyano-2,4-dimethylbenzoate?
The InChIKey is BYKAHSGXRTXSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-4-17-13(16)11-5-10(6-14)8(2)12(7-15)9(11)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dicyano-2,4-dimethylbenzoate?
ethyl 3,5-dicyano-2,4-dimethylbenzoate has a molecular weight of 228.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dicyano-2,4-dimethylbenzoate is sourced from PubChem (CID 156825800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).