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

C6H7NO — CID 143018586

IUPAC(E)-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-HWKANZROSA-N
MW109.13 g/mol
LogP1.05
Rot. Bonds1

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

(E)-2-methyl-4-oxopent-2-enenitrile (PubChem CID 143018586) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is (E)-2-methyl-4-oxopent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-4-oxopent-2-enenitrile
PubChem CID143018586
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name(E)-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-HWKANZROSA-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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Related Compounds

ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
CID 89396921
bis(acetonitrile);bis(propan-2-one)
CID 163880321
[(Z)-4-oxopent-2-en-2-yl]cyanamide
CID 13320942
(E)-4-imino-2-methylpent-2-enenitrile
CID 145089299
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
(2E,4Z)-2-methyl-4-propan-2-ylhexa-2,4-dienenitrile
CID 176677129
acetic acid;pentakis(acetonitrile)
CID 173433569
tris(4-hydroxypent-3-en-2-one);thulium;hydrate
CID 146157253
copper;(Z)-4-hydroxypent-3-en-2-one;hydrate
CID 87530564
(Z)-4-hydroxypent-3-en-2-one;(E)-4-hydroxypent-3-en-2-one;zinc;dihydrate
CID 164687665

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-oxopent-2-enenitrile?
The IUPAC name of (E)-2-methyl-4-oxopent-2-enenitrile (CID 143018586) is (E)-2-methyl-4-oxopent-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-4-oxopent-2-enenitrile?
The canonical SMILES for (E)-2-methyl-4-oxopent-2-enenitrile is CC(=O)/C=C(\C)C#N.
What is the InChIKey of (E)-2-methyl-4-oxopent-2-enenitrile?
The InChIKey is UBSMPEDBXKUVKF-HWKANZROSA-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 (E)-2-methyl-4-oxopent-2-enenitrile?
(E)-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 (E)-2-methyl-4-oxopent-2-enenitrile is sourced from PubChem (CID 143018586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).