2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid

C12H13NO2 — CID 134621487

IUPAC2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
SMILESCc1cc(CCC#N)cc(CC(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-9-5-10(3-2-4-13)7-11(6-9)8-12(14)15/h5-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyJJGBFDRKMUZDIC-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.08
Rot. Bonds4

About 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid

2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid (PubChem CID 134621487) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
PubChem CID134621487
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
SMILESCc1cc(CCC#N)cc(CC(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-9-5-10(3-2-4-13)7-11(6-9)8-12(14)15/h5-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyJJGBFDRKMUZDIC-UHFFFAOYSA-N
XLogP2.08
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid (CID 134621487) is 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid is Cc1cc(CCC#N)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid?
The InChIKey is JJGBFDRKMUZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-5-10(3-2-4-13)7-11(6-9)8-12(14)15/h5-7H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid?
2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid has a molecular weight of 203.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid is sourced from PubChem (CID 134621487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).