potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile

C8H10KNO — CID 21353127

IUPACpotassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile
SMILESCC(C)/C=C(/C#N)C[C-]=O.[K+]
InChIInChI=1S/C8H10NO.K/c1-7(2)5-8(6-9)3-4-10;/h5,7H,3H2,1-2H3;/q-1;+1/b8-5+;
InChIKeyVNTDLFOQLQOZEH-HAAWTFQLSA-N
MW175.27 g/mol
LogP-1.40
Rot. Bonds3

About potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile

potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile (PubChem CID 21353127) has the molecular formula C8H10KNO and a molecular weight of 175.27 g/mol. Its IUPAC name is potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile.

Molecular Properties

Compound Namepotassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile
PubChem CID21353127
Molecular FormulaC8H10KNO
Molecular Weight175.27 g/mol
Exact Mass175.04
IUPAC Namepotassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile
SMILESCC(C)/C=C(/C#N)C[C-]=O.[K+]
InChIInChI=1S/C8H10NO.K/c1-7(2)5-8(6-9)3-4-10;/h5,7H,3H2,1-2H3;/q-1;+1/b8-5+;
InChIKeyVNTDLFOQLQOZEH-HAAWTFQLSA-N
XLogP-1.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile?
The IUPAC name of potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile (CID 21353127) is potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile.
What is the SMILES notation for potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile?
The canonical SMILES for potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile is CC(C)/C=C(/C#N)C[C-]=O.[K+].
What is the InChIKey of potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile?
The InChIKey is VNTDLFOQLQOZEH-HAAWTFQLSA-N. The full InChI is InChI=1S/C8H10NO.K/c1-7(2)5-8(6-9)3-4-10;/h5,7H,3H2,1-2H3;/q-1;+1/b8-5+;.
What are the key properties of potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile?
potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile has a molecular weight of 175.27 g/mol, XLogP of -1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile is sourced from PubChem (CID 21353127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).