2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid

C11H9NO3 — CID 175801821

IUPAC2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid
SMILESCc1ccccc1C(=O)C(C#N)C(=O)O
InChIInChI=1S/C11H9NO3/c1-7-4-2-3-5-8(7)10(13)9(6-12)11(14)15/h2-5,9H,1H3,(H,14,15)
InChIKeyZVDCNAONDKPPCX-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.40
Rot. Bonds3

About 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid

2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid (PubChem CID 175801821) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid
PubChem CID175801821
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid
SMILESCc1ccccc1C(=O)C(C#N)C(=O)O
InChIInChI=1S/C11H9NO3/c1-7-4-2-3-5-8(7)10(13)9(6-12)11(14)15/h2-5,9H,1H3,(H,14,15)
InChIKeyZVDCNAONDKPPCX-UHFFFAOYSA-N
XLogP1.40
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylbenzoic acid);hydrate
CID 69398343
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 58165874
3-(2-methylphenyl)-3-oxo-2-phenylpropanamide
CID 174882127
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
N-[cyano(phenyl)methyl]-2-methylbenzamide
CID 60659356
iron;2-methylbenzoic acid
CID 174483135
2-(methylamino)-1-(2-methylphenyl)propan-1-one
CID 56603536
2-methyl-3-(2-methylphenyl)-3-oxopropanamide
CID 121217093
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid (CID 175801821) is 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid is Cc1ccccc1C(=O)C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid?
The InChIKey is ZVDCNAONDKPPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-4-2-3-5-8(7)10(13)9(6-12)11(14)15/h2-5,9H,1H3,(H,14,15).
What are the key properties of 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid?
2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 175801821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).