2-(2-cyano-3,6-diethylphenyl)acetic acid

C13H15NO2 — CID 119014105

IUPAC2-(2-cyano-3,6-diethylphenyl)acetic acid
SMILESCCc1ccc(CC)c(CC(=O)O)c1C#N
InChIInChI=1S/C13H15NO2/c1-3-9-5-6-10(4-2)12(8-14)11(9)7-13(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyXJQRQWJAGWNUJY-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.31
Rot. Bonds4

About 2-(2-cyano-3,6-diethylphenyl)acetic acid

2-(2-cyano-3,6-diethylphenyl)acetic acid (PubChem CID 119014105) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2-cyano-3,6-diethylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-cyano-3,6-diethylphenyl)acetic acid
PubChem CID119014105
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2-cyano-3,6-diethylphenyl)acetic acid
SMILESCCc1ccc(CC)c(CC(=O)O)c1C#N
InChIInChI=1S/C13H15NO2/c1-3-9-5-6-10(4-2)12(8-14)11(9)7-13(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyXJQRQWJAGWNUJY-UHFFFAOYSA-N
XLogP2.31
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-(3-cyano-2-ethyl-4-formylphenyl)acetic acid
CID 135742901
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-[3-(chloromethyl)-2-cyano-6-methylphenyl]acetic acid
CID 131589818
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615079
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
CID 131262539
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098
2-[3-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetic acid
CID 135742914
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3,6-diethylphenyl)acetic acid?
The IUPAC name of 2-(2-cyano-3,6-diethylphenyl)acetic acid (CID 119014105) is 2-(2-cyano-3,6-diethylphenyl)acetic acid.
What is the SMILES notation for 2-(2-cyano-3,6-diethylphenyl)acetic acid?
The canonical SMILES for 2-(2-cyano-3,6-diethylphenyl)acetic acid is CCc1ccc(CC)c(CC(=O)O)c1C#N.
What is the InChIKey of 2-(2-cyano-3,6-diethylphenyl)acetic acid?
The InChIKey is XJQRQWJAGWNUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-9-5-6-10(4-2)12(8-14)11(9)7-13(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-cyano-3,6-diethylphenyl)acetic acid?
2-(2-cyano-3,6-diethylphenyl)acetic acid has a molecular weight of 217.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3,6-diethylphenyl)acetic acid is sourced from PubChem (CID 119014105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).