4-cyanobutanamide

C5H8N2O — CID 534243

IUPAC4-cyanobutanamide
SMILESN#CCCCC(N)=O
InChIInChI=1S/C5H8N2O/c6-4-2-1-3-5(7)8/h1-3H2,(H2,7,8)
InChIKeyNHMAWNBVHVQDPU-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.17
Rot. Bonds3

About 4-cyanobutanamide

4-cyanobutanamide (PubChem CID 534243) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-cyanobutanamide.

Molecular Properties

Compound Name4-cyanobutanamide
PubChem CID534243
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name4-cyanobutanamide
SMILESN#CCCCC(N)=O
InChIInChI=1S/C5H8N2O/c6-4-2-1-3-5(7)8/h1-3H2,(H2,7,8)
InChIKeyNHMAWNBVHVQDPU-UHFFFAOYSA-N
XLogP0.17
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyanobutanamide?
The IUPAC name of 4-cyanobutanamide (CID 534243) is 4-cyanobutanamide.
What is the SMILES notation for 4-cyanobutanamide?
The canonical SMILES for 4-cyanobutanamide is N#CCCCC(N)=O.
What is the InChIKey of 4-cyanobutanamide?
The InChIKey is NHMAWNBVHVQDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c6-4-2-1-3-5(7)8/h1-3H2,(H2,7,8).
What are the key properties of 4-cyanobutanamide?
4-cyanobutanamide has a molecular weight of 112.13 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutanamide is sourced from PubChem (CID 534243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).