4-cyano-3-methylbut-3-enamide

C6H8N2O — CID 72746147

IUPAC4-cyano-3-methylbut-3-enamide
SMILESCC(=CC#N)CC(N)=O
InChIInChI=1S/C6H8N2O/c1-5(2-3-7)4-6(8)9/h2H,4H2,1H3,(H2,8,9)
InChIKeyHABCJDKQJWQRQW-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.33
Rot. Bonds2

About 4-cyano-3-methylbut-3-enamide

4-cyano-3-methylbut-3-enamide (PubChem CID 72746147) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-cyano-3-methylbut-3-enamide.

Molecular Properties

Compound Name4-cyano-3-methylbut-3-enamide
PubChem CID72746147
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name4-cyano-3-methylbut-3-enamide
SMILESCC(=CC#N)CC(N)=O
InChIInChI=1S/C6H8N2O/c1-5(2-3-7)4-6(8)9/h2H,4H2,1H3,(H2,8,9)
InChIKeyHABCJDKQJWQRQW-UHFFFAOYSA-N
XLogP0.33
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.33
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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Related Compounds

4-Methylpent-3-enamide
CID 10920478
(E)-3-methylpent-3-enamide
CID 14980626
(E)-3-methylhex-3-enamide
CID 15738712
(E)-2,3-dimethylpent-3-enamide
CID 23518687
(Z)-3-methylpent-3-enamide
CID 55281571
5-Methylhex-4-enamide
CID 55288967
(Z)-3,5-dimethylhex-3-enamide
CID 57561962
2,3-Dimethylpent-3-enamide
CID 74058465
3-Methylpent-3-enamide
CID 76223343
3,5-Dimethylhex-3-enamide
CID 76566666
5-Cyano-3-methylpent-4-enamide
CID 140006430
5-Cyanohex-4-enamide
CID 140006450

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methylbut-3-enamide?
The IUPAC name of 4-cyano-3-methylbut-3-enamide (CID 72746147) is 4-cyano-3-methylbut-3-enamide.
What is the SMILES notation for 4-cyano-3-methylbut-3-enamide?
The canonical SMILES for 4-cyano-3-methylbut-3-enamide is CC(=CC#N)CC(N)=O.
What is the InChIKey of 4-cyano-3-methylbut-3-enamide?
The InChIKey is HABCJDKQJWQRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5(2-3-7)4-6(8)9/h2H,4H2,1H3,(H2,8,9).
What are the key properties of 4-cyano-3-methylbut-3-enamide?
4-cyano-3-methylbut-3-enamide has a molecular weight of 124.14 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methylbut-3-enamide is sourced from PubChem (CID 72746147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).