3-cyano-N,2-dimethylbut-3-enamide

C7H10N2O — CID 23452261

IUPAC3-cyano-N,2-dimethylbut-3-enamide
SMILESC=C(C#N)C(C)C(=O)NC
InChIInChI=1S/C7H10N2O/c1-5(4-8)6(2)7(10)9-3/h6H,1H2,2-3H3,(H,9,10)
InChIKeySOTHNXRHNDJLOD-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.45
Rot. Bonds2

About 3-cyano-N,2-dimethylbut-3-enamide

3-cyano-N,2-dimethylbut-3-enamide (PubChem CID 23452261) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-cyano-N,2-dimethylbut-3-enamide.

Molecular Properties

Compound Name3-cyano-N,2-dimethylbut-3-enamide
PubChem CID23452261
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name3-cyano-N,2-dimethylbut-3-enamide
SMILESC=C(C#N)C(C)C(=O)NC
InChIInChI=1S/C7H10N2O/c1-5(4-8)6(2)7(10)9-3/h6H,1H2,2-3H3,(H,9,10)
InChIKeySOTHNXRHNDJLOD-UHFFFAOYSA-N
XLogP0.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N,2-dimethylbut-3-enamide?
The IUPAC name of 3-cyano-N,2-dimethylbut-3-enamide (CID 23452261) is 3-cyano-N,2-dimethylbut-3-enamide.
What is the SMILES notation for 3-cyano-N,2-dimethylbut-3-enamide?
The canonical SMILES for 3-cyano-N,2-dimethylbut-3-enamide is C=C(C#N)C(C)C(=O)NC.
What is the InChIKey of 3-cyano-N,2-dimethylbut-3-enamide?
The InChIKey is SOTHNXRHNDJLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-5(4-8)6(2)7(10)9-3/h6H,1H2,2-3H3,(H,9,10).
What are the key properties of 3-cyano-N,2-dimethylbut-3-enamide?
3-cyano-N,2-dimethylbut-3-enamide has a molecular weight of 138.17 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N,2-dimethylbut-3-enamide is sourced from PubChem (CID 23452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).