2-cyanooct-2-enamide

C9H14N2O — CID 155169587

IUPAC2-cyanooct-2-enamide
SMILESCCCCCC=C(C#N)C(N)=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-6-8(7-10)9(11)12/h6H,2-5H2,1H3,(H2,11,12)
InChIKeyIKJQUVAAGGOTNP-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.50
Rot. Bonds5

About 2-cyanooct-2-enamide

2-cyanooct-2-enamide (PubChem CID 155169587) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-cyanooct-2-enamide.

Molecular Properties

Compound Name2-cyanooct-2-enamide
PubChem CID155169587
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-cyanooct-2-enamide
SMILESCCCCCC=C(C#N)C(N)=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-6-8(7-10)9(11)12/h6H,2-5H2,1H3,(H2,11,12)
InChIKeyIKJQUVAAGGOTNP-UHFFFAOYSA-N
XLogP1.50
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanooct-2-enamide?
The IUPAC name of 2-cyanooct-2-enamide (CID 155169587) is 2-cyanooct-2-enamide.
What is the SMILES notation for 2-cyanooct-2-enamide?
The canonical SMILES for 2-cyanooct-2-enamide is CCCCCC=C(C#N)C(N)=O.
What is the InChIKey of 2-cyanooct-2-enamide?
The InChIKey is IKJQUVAAGGOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-4-5-6-8(7-10)9(11)12/h6H,2-5H2,1H3,(H2,11,12).
What are the key properties of 2-cyanooct-2-enamide?
2-cyanooct-2-enamide has a molecular weight of 166.22 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanooct-2-enamide is sourced from PubChem (CID 155169587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).