(E)-2-acetylpent-2-enenitrile;ethane

C9H15NO — CID 145095294

IUPAC(E)-2-acetylpent-2-enenitrile;ethane
SMILESCC.CC/C=C(\C#N)C(C)=O
InChIInChI=1S/C7H9NO.C2H6/c1-3-4-7(5-8)6(2)9;1-2/h4H,3H2,1-2H3;1-2H3/b7-4+;
InChIKeyJIJJVOGRTZUBBJ-KQGICBIGSA-N
MW153.22 g/mol
LogP2.46
Rot. Bonds2

About (E)-2-acetylpent-2-enenitrile;ethane

(E)-2-acetylpent-2-enenitrile;ethane (PubChem CID 145095294) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-2-acetylpent-2-enenitrile;ethane.

Molecular Properties

Compound Name(E)-2-acetylpent-2-enenitrile;ethane
PubChem CID145095294
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-2-acetylpent-2-enenitrile;ethane
SMILESCC.CC/C=C(\C#N)C(C)=O
InChIInChI=1S/C7H9NO.C2H6/c1-3-4-7(5-8)6(2)9;1-2/h4H,3H2,1-2H3;1-2H3/b7-4+;
InChIKeyJIJJVOGRTZUBBJ-KQGICBIGSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
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 (E)-2-acetylpent-2-enenitrile;ethane?
The IUPAC name of (E)-2-acetylpent-2-enenitrile;ethane (CID 145095294) is (E)-2-acetylpent-2-enenitrile;ethane.
What is the SMILES notation for (E)-2-acetylpent-2-enenitrile;ethane?
The canonical SMILES for (E)-2-acetylpent-2-enenitrile;ethane is CC.CC/C=C(\C#N)C(C)=O.
What is the InChIKey of (E)-2-acetylpent-2-enenitrile;ethane?
The InChIKey is JIJJVOGRTZUBBJ-KQGICBIGSA-N. The full InChI is InChI=1S/C7H9NO.C2H6/c1-3-4-7(5-8)6(2)9;1-2/h4H,3H2,1-2H3;1-2H3/b7-4+;.
What are the key properties of (E)-2-acetylpent-2-enenitrile;ethane?
(E)-2-acetylpent-2-enenitrile;ethane has a molecular weight of 153.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetylpent-2-enenitrile;ethane is sourced from PubChem (CID 145095294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).