2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid

C13H13NO3 — CID 91884183

IUPAC2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(C#N)cc1CC(=O)O
InChIInChI=1S/C13H13NO3/c1-9(8-15)4-11-3-2-10(7-14)5-12(11)6-13(16)17/h2-3,5,8-9H,4,6H2,1H3,(H,16,17)
InChIKeyKXERVCDRGMLJKK-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.56
Rot. Bonds5

About 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid

2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid (PubChem CID 91884183) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
PubChem CID91884183
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(C#N)cc1CC(=O)O
InChIInChI=1S/C13H13NO3/c1-9(8-15)4-11-3-2-10(7-14)5-12(11)6-13(16)17/h2-3,5,8-9H,4,6H2,1H3,(H,16,17)
InChIKeyKXERVCDRGMLJKK-UHFFFAOYSA-N
XLogP1.56
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884238
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
2-(2-benzoyl-4-cyanophenyl)acetic acid
CID 91883970
3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 66116178
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743
2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid (CID 91884183) is 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid is CC(C=O)Cc1ccc(C#N)cc1CC(=O)O.
What is the InChIKey of 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The InChIKey is KXERVCDRGMLJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(8-15)4-11-3-2-10(7-14)5-12(11)6-13(16)17/h2-3,5,8-9H,4,6H2,1H3,(H,16,17).
What are the key properties of 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid?
2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid has a molecular weight of 231.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 91884183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).