3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid

C12H12N2O3 — CID 82820785

IUPAC3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-12(2,11(16)17)10(15)14-9-5-3-4-8(6-9)7-13/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyDZJHGIRBORGNLF-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.61
Rot. Bonds3

About 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82820785) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82820785
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-12(2,11(16)17)10(15)14-9-5-3-4-8(6-9)7-13/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyDZJHGIRBORGNLF-UHFFFAOYSA-N
XLogP1.61
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965790
N-(3-cyanophenyl)-N'-(2,6-diethylphenyl)-2,2-dimethylpropanediamide
CID 108968587
N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108958336
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 107792663
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N-(3-cyanophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964248
2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 82821169

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 82820785) is 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is DZJHGIRBORGNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-12(2,11(16)17)10(15)14-9-5-3-4-8(6-9)7-13/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82820785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).