2-(5-cyano-2-methylphenyl)-2-oxoacetic acid

C10H7NO3 — CID 83391466

IUPAC2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C#N)cc1C(=O)C(=O)O
InChIInChI=1S/C10H7NO3/c1-6-2-3-7(5-11)4-8(6)9(12)10(13)14/h2-4H,1H3,(H,13,14)
InChIKeyDAFUXMYJFVUHNS-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.13
Rot. Bonds2

About 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid

2-(5-cyano-2-methylphenyl)-2-oxoacetic acid (PubChem CID 83391466) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
PubChem CID83391466
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(C#N)cc1C(=O)C(=O)O
InChIInChI=1S/C10H7NO3/c1-6-2-3-7(5-11)4-8(6)9(12)10(13)14/h2-4H,1H3,(H,13,14)
InChIKeyDAFUXMYJFVUHNS-UHFFFAOYSA-N
XLogP1.13
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
CID 70878550
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-(2-bromopropanoyl)-3-methylbenzonitrile
CID 130864842

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid (CID 83391466) is 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid is Cc1ccc(C#N)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid?
The InChIKey is DAFUXMYJFVUHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c1-6-2-3-7(5-11)4-8(6)9(12)10(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid?
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid has a molecular weight of 189.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 83391466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).