2,3,4-triethylbenzonitrile

C13H17N — CID 22750758

IUPAC2,3,4-triethylbenzonitrile
SMILESCCc1ccc(C#N)c(CC)c1CC
InChIInChI=1S/C13H17N/c1-4-10-7-8-11(9-14)13(6-3)12(10)5-2/h7-8H,4-6H2,1-3H3
InChIKeyYRELQJHCRKXQCN-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.25
Rot. Bonds3

About 2,3,4-triethylbenzonitrile

2,3,4-triethylbenzonitrile (PubChem CID 22750758) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2,3,4-triethylbenzonitrile.

Molecular Properties

Compound Name2,3,4-triethylbenzonitrile
PubChem CID22750758
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2,3,4-triethylbenzonitrile
SMILESCCc1ccc(C#N)c(CC)c1CC
InChIInChI=1S/C13H17N/c1-4-10-7-8-11(9-14)13(6-3)12(10)5-2/h7-8H,4-6H2,1-3H3
InChIKeyYRELQJHCRKXQCN-UHFFFAOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
3-cyano-2-ethyl-6-hydroxybenzoic acid
CID 130863076

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethylbenzonitrile?
The IUPAC name of 2,3,4-triethylbenzonitrile (CID 22750758) is 2,3,4-triethylbenzonitrile.
What is the SMILES notation for 2,3,4-triethylbenzonitrile?
The canonical SMILES for 2,3,4-triethylbenzonitrile is CCc1ccc(C#N)c(CC)c1CC.
What is the InChIKey of 2,3,4-triethylbenzonitrile?
The InChIKey is YRELQJHCRKXQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-10-7-8-11(9-14)13(6-3)12(10)5-2/h7-8H,4-6H2,1-3H3.
What are the key properties of 2,3,4-triethylbenzonitrile?
2,3,4-triethylbenzonitrile has a molecular weight of 187.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triethylbenzonitrile is sourced from PubChem (CID 22750758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).