(Z)-2-methyl-4-oxopent-2-enenitrile

C6H7NO — CID 20691732

IUPAC(Z)-2-methyl-4-oxopent-2-enenitrile
SMILESCC(=O)/C=C(/C)C#N
InChIInChI=1S/C6H7NO/c1-5(4-7)3-6(2)8/h3H,1-2H3/b5-3-
InChIKeyUBSMPEDBXKUVKF-HYXAFXHYSA-N
MW109.13 g/mol
LogP1.05
Rot. Bonds1

About (Z)-2-methyl-4-oxopent-2-enenitrile

(Z)-2-methyl-4-oxopent-2-enenitrile (PubChem CID 20691732) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is (Z)-2-methyl-4-oxopent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-methyl-4-oxopent-2-enenitrile
PubChem CID20691732
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name(Z)-2-methyl-4-oxopent-2-enenitrile
SMILESCC(=O)/C=C(/C)C#N
InChIInChI=1S/C6H7NO/c1-5(4-7)3-6(2)8/h3H,1-2H3/b5-3-
InChIKeyUBSMPEDBXKUVKF-HYXAFXHYSA-N
XLogP1.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', '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 (Z)-2-methyl-4-oxopent-2-enenitrile?
The IUPAC name of (Z)-2-methyl-4-oxopent-2-enenitrile (CID 20691732) is (Z)-2-methyl-4-oxopent-2-enenitrile.
What is the SMILES notation for (Z)-2-methyl-4-oxopent-2-enenitrile?
The canonical SMILES for (Z)-2-methyl-4-oxopent-2-enenitrile is CC(=O)/C=C(/C)C#N.
What is the InChIKey of (Z)-2-methyl-4-oxopent-2-enenitrile?
The InChIKey is UBSMPEDBXKUVKF-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H7NO/c1-5(4-7)3-6(2)8/h3H,1-2H3/b5-3-.
What are the key properties of (Z)-2-methyl-4-oxopent-2-enenitrile?
(Z)-2-methyl-4-oxopent-2-enenitrile has a molecular weight of 109.13 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-oxopent-2-enenitrile is sourced from PubChem (CID 20691732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).