3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid

C13H11N3O3 — CID 107792663

IUPAC3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H11N3O3/c1-13(2,12(18)19)11(17)16-10-4-3-8(6-14)9(5-10)7-15/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBHSUDKUPFCRMKI-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.48
Rot. Bonds3

About 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 107792663) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID107792663
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H11N3O3/c1-13(2,12(18)19)11(17)16-10-4-3-8(6-14)9(5-10)7-15/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBHSUDKUPFCRMKI-UHFFFAOYSA-N
XLogP1.48
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dicyanophenyl)acetamide
CID 12938829
2-cyano-N-(3,4-dicyanophenyl)-2-methylbutanamide
CID 107790753
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
4-tert-butyl-N-(3,4-dicyanophenyl)benzamide
CID 78843259
3-amino-N-(3,4-dicyanophenyl)-3-methylbutanamide
CID 107790582
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 10681593
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 107792663) is 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is BHSUDKUPFCRMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-13(2,12(18)19)11(17)16-10-4-3-8(6-14)9(5-10)7-15/h3-5H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 107792663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).