N-benzyl-2-cyano-3-oxobutanamide

C12H12N2O2 — CID 47275479

IUPACN-benzyl-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C12H12N2O2/c1-9(15)11(7-13)12(16)14-8-10-5-3-2-4-6-10/h2-6,11H,8H2,1H3,(H,14,16)
InChIKeyZFTVCIIJROEJMV-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.03
Rot. Bonds4

About N-benzyl-2-cyano-3-oxobutanamide

N-benzyl-2-cyano-3-oxobutanamide (PubChem CID 47275479) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-oxobutanamide
PubChem CID47275479
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC NameN-benzyl-2-cyano-3-oxobutanamide
SMILESCC(=O)C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C12H12N2O2/c1-9(15)11(7-13)12(16)14-8-10-5-3-2-4-6-10/h2-6,11H,8H2,1H3,(H,14,16)
InChIKeyZFTVCIIJROEJMV-UHFFFAOYSA-N
XLogP1.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-2-cyano-3-oxobutanamide 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-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
CID 24808388
(2R)-N-benzyl-2-cyano-3-oxo-5-phenylpentanamide
CID 94812739
(2S)-N-benzyl-2-cyano-3-(4-ethylphenyl)-3-oxopropanamide
CID 96570961
N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
N-benzyl-2-methylpropanamide;methane
CID 160760567
[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
CID 135051211
2,3-diamino-N-benzylbutanamide
CID 143155055
N-benzyl-2-cyanopent-4-enamide
CID 70405767
(E)-N-benzyl-2-cyano-5-(5-methylfuran-2-yl)-3-oxopent-4-enamide
CID 47052883
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
2-cyano-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 62878754

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-oxobutanamide?
The IUPAC name of N-benzyl-2-cyano-3-oxobutanamide (CID 47275479) is N-benzyl-2-cyano-3-oxobutanamide.
What is the SMILES notation for N-benzyl-2-cyano-3-oxobutanamide?
The canonical SMILES for N-benzyl-2-cyano-3-oxobutanamide is CC(=O)C(C#N)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-oxobutanamide?
The InChIKey is ZFTVCIIJROEJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(15)11(7-13)12(16)14-8-10-5-3-2-4-6-10/h2-6,11H,8H2,1H3,(H,14,16).
What are the key properties of N-benzyl-2-cyano-3-oxobutanamide?
N-benzyl-2-cyano-3-oxobutanamide has a molecular weight of 216.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-oxobutanamide is sourced from PubChem (CID 47275479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).