2-cyano-3-ethylhex-2-enamide

C9H14N2O — CID 156716786

IUPAC2-cyano-3-ethylhex-2-enamide
SMILESCCCC(CC)=C(C#N)C(N)=O
InChIInChI=1S/C9H14N2O/c1-3-5-7(4-2)8(6-10)9(11)12/h3-5H2,1-2H3,(H2,11,12)
InChIKeyLYGQOVMRFTULES-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.50
Rot. Bonds4

About 2-cyano-3-ethylhex-2-enamide

2-cyano-3-ethylhex-2-enamide (PubChem CID 156716786) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-cyano-3-ethylhex-2-enamide.

Molecular Properties

Compound Name2-cyano-3-ethylhex-2-enamide
PubChem CID156716786
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-cyano-3-ethylhex-2-enamide
SMILESCCCC(CC)=C(C#N)C(N)=O
InChIInChI=1S/C9H14N2O/c1-3-5-7(4-2)8(6-10)9(11)12/h3-5H2,1-2H3,(H2,11,12)
InChIKeyLYGQOVMRFTULES-UHFFFAOYSA-N
XLogP1.50
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': '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-cyano-3-ethylhex-2-enamide?
The IUPAC name of 2-cyano-3-ethylhex-2-enamide (CID 156716786) is 2-cyano-3-ethylhex-2-enamide.
What is the SMILES notation for 2-cyano-3-ethylhex-2-enamide?
The canonical SMILES for 2-cyano-3-ethylhex-2-enamide is CCCC(CC)=C(C#N)C(N)=O.
What is the InChIKey of 2-cyano-3-ethylhex-2-enamide?
The InChIKey is LYGQOVMRFTULES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-5-7(4-2)8(6-10)9(11)12/h3-5H2,1-2H3,(H2,11,12).
What are the key properties of 2-cyano-3-ethylhex-2-enamide?
2-cyano-3-ethylhex-2-enamide has a molecular weight of 166.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-ethylhex-2-enamide is sourced from PubChem (CID 156716786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).