methyl 6-cyano-2,3-diethylbenzoate

C13H15NO2 — CID 134613355

IUPACmethyl 6-cyano-2,3-diethylbenzoate
SMILESCCc1ccc(C#N)c(C(=O)OC)c1CC
InChIInChI=1S/C13H15NO2/c1-4-9-6-7-10(8-14)12(11(9)5-2)13(15)16-3/h6-7H,4-5H2,1-3H3
InChIKeyJFLZQKMXDXPSCK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.47
Rot. Bonds3

About methyl 6-cyano-2,3-diethylbenzoate

methyl 6-cyano-2,3-diethylbenzoate (PubChem CID 134613355) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 6-cyano-2,3-diethylbenzoate.

Molecular Properties

Compound Namemethyl 6-cyano-2,3-diethylbenzoate
PubChem CID134613355
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 6-cyano-2,3-diethylbenzoate
SMILESCCc1ccc(C#N)c(C(=O)OC)c1CC
InChIInChI=1S/C13H15NO2/c1-4-9-6-7-10(8-14)12(11(9)5-2)13(15)16-3/h6-7H,4-5H2,1-3H3
InChIKeyJFLZQKMXDXPSCK-UHFFFAOYSA-N
XLogP2.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
2,3,4-triethylbenzonitrile
CID 22750758
methyl 2-cyano-3-ethyl-6-hydroxybenzoate
CID 131598909
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2,3-diethylbenzoate?
The IUPAC name of methyl 6-cyano-2,3-diethylbenzoate (CID 134613355) is methyl 6-cyano-2,3-diethylbenzoate.
What is the SMILES notation for methyl 6-cyano-2,3-diethylbenzoate?
The canonical SMILES for methyl 6-cyano-2,3-diethylbenzoate is CCc1ccc(C#N)c(C(=O)OC)c1CC.
What is the InChIKey of methyl 6-cyano-2,3-diethylbenzoate?
The InChIKey is JFLZQKMXDXPSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-9-6-7-10(8-14)12(11(9)5-2)13(15)16-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 6-cyano-2,3-diethylbenzoate?
methyl 6-cyano-2,3-diethylbenzoate has a molecular weight of 217.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2,3-diethylbenzoate is sourced from PubChem (CID 134613355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).