4-(2-cyanoethyl)benzoic acid

C10H9NO2 — CID 19879196

IUPAC4-(2-cyanoethyl)benzoic acid
SMILESN#CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2H2,(H,12,13)
InChIKeyXXVJLBYVAWMZLD-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.84
Rot. Bonds3

About 4-(2-cyanoethyl)benzoic acid

4-(2-cyanoethyl)benzoic acid (PubChem CID 19879196) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(2-cyanoethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-cyanoethyl)benzoic acid
PubChem CID19879196
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-(2-cyanoethyl)benzoic acid
SMILESN#CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2H2,(H,12,13)
InChIKeyXXVJLBYVAWMZLD-UHFFFAOYSA-N
XLogP1.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyanobutyl)benzoic acid
CID 134098566
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
3-[4-(hydroxymethyl)phenyl]propanenitrile
CID 84764367
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840
3-(2-cyanoethyl)-5-sulfanylbenzoic acid
CID 130839228
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
5-(4-benzoylphenyl)pentanenitrile
CID 46197508
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
ethane;4-propylbenzoic acid
CID 91047964
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)benzoic acid?
The IUPAC name of 4-(2-cyanoethyl)benzoic acid (CID 19879196) is 4-(2-cyanoethyl)benzoic acid.
What is the SMILES notation for 4-(2-cyanoethyl)benzoic acid?
The canonical SMILES for 4-(2-cyanoethyl)benzoic acid is N#CCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-cyanoethyl)benzoic acid?
The InChIKey is XXVJLBYVAWMZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2H2,(H,12,13).
What are the key properties of 4-(2-cyanoethyl)benzoic acid?
4-(2-cyanoethyl)benzoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)benzoic acid is sourced from PubChem (CID 19879196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).