N-(2-cyanoacetyl)-3-oxobutanamide

C7H8N2O3 — CID 12947122

IUPACN-(2-cyanoacetyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(=O)CC#N
InChIInChI=1S/C7H8N2O3/c1-5(10)4-7(12)9-6(11)2-3-8/h2,4H2,1H3,(H,9,11,12)
InChIKeyFEXUMIVAGGAEOX-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.48
Rot. Bonds3

About N-(2-cyanoacetyl)-3-oxobutanamide

N-(2-cyanoacetyl)-3-oxobutanamide (PubChem CID 12947122) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is N-(2-cyanoacetyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-cyanoacetyl)-3-oxobutanamide
PubChem CID12947122
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC NameN-(2-cyanoacetyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(=O)CC#N
InChIInChI=1S/C7H8N2O3/c1-5(10)4-7(12)9-6(11)2-3-8/h2,4H2,1H3,(H,9,11,12)
InChIKeyFEXUMIVAGGAEOX-UHFFFAOYSA-N
XLogP-0.48
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Cyanoethyl)-3-oxobutyramide
CID 3016114
3-Oxo-N-propionyl-butyramide
CID 12682090
N-acetyl-3-oxobutanamide
CID 1474640
N-Butanoyl-3-oxobutanamide
CID 12682091
3-oxo-N-(3-oxobutanoyl)butanamide
CID 12947128

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoacetyl)-3-oxobutanamide?
The IUPAC name of N-(2-cyanoacetyl)-3-oxobutanamide (CID 12947122) is N-(2-cyanoacetyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-cyanoacetyl)-3-oxobutanamide?
The canonical SMILES for N-(2-cyanoacetyl)-3-oxobutanamide is CC(=O)CC(=O)NC(=O)CC#N.
What is the InChIKey of N-(2-cyanoacetyl)-3-oxobutanamide?
The InChIKey is FEXUMIVAGGAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-5(10)4-7(12)9-6(11)2-3-8/h2,4H2,1H3,(H,9,11,12).
What are the key properties of N-(2-cyanoacetyl)-3-oxobutanamide?
N-(2-cyanoacetyl)-3-oxobutanamide has a molecular weight of 168.15 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoacetyl)-3-oxobutanamide is sourced from PubChem (CID 12947122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).