ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide

C12H24N2O — CID 145341932

IUPACethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide
SMILESCC.CC.[H]/N=C/C=C(\C=C)CNC(C)=O
InChIInChI=1S/C8H12N2O.2C2H6/c1-3-8(4-5-9)6-10-7(2)11;2*1-2/h3-5,9H,1,6H2,2H3,(H,10,11);2*1-2H3/b8-4+,9-5+;;
InChIKeyRGAFQPDDFRLCSV-OLVGFBEPSA-N
MW212.34 g/mol
LogP2.94
Rot. Bonds4

About ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide

ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide (PubChem CID 145341932) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide.

Molecular Properties

Compound Nameethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide
PubChem CID145341932
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Nameethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide
SMILESCC.CC.[H]/N=C/C=C(\C=C)CNC(C)=O
InChIInChI=1S/C8H12N2O.2C2H6/c1-3-8(4-5-9)6-10-7(2)11;2*1-2/h3-5,9H,1,6H2,2H3,(H,10,11);2*1-2H3/b8-4+,9-5+;;
InChIKeyRGAFQPDDFRLCSV-OLVGFBEPSA-N
XLogP2.94
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide?
The IUPAC name of ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide (CID 145341932) is ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide.
What is the SMILES notation for ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide?
The canonical SMILES for ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide is CC.CC.[H]/N=C/C=C(\C=C)CNC(C)=O.
What is the InChIKey of ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide?
The InChIKey is RGAFQPDDFRLCSV-OLVGFBEPSA-N. The full InChI is InChI=1S/C8H12N2O.2C2H6/c1-3-8(4-5-9)6-10-7(2)11;2*1-2/h3-5,9H,1,6H2,2H3,(H,10,11);2*1-2H3/b8-4+,9-5+;;.
What are the key properties of ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide?
ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide has a molecular weight of 212.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-2-ethenyl-4-iminobut-2-enyl]acetamide is sourced from PubChem (CID 145341932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).