2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile

C10H14N2O — CID 142227853

IUPAC2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile
SMILESC=C/C=C(\C=C)COCC(N)C#N
InChIInChI=1S/C10H14N2O/c1-3-5-9(4-2)7-13-8-10(12)6-11/h3-5,10H,1-2,7-8,12H2/b9-5+
InChIKeyMFFAWUAITFDYBS-WEVVVXLNSA-N
MW178.23 g/mol
LogP1.15
Rot. Bonds6

About 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile

2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile (PubChem CID 142227853) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile.

Molecular Properties

Compound Name2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile
PubChem CID142227853
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile
SMILESC=C/C=C(\C=C)COCC(N)C#N
InChIInChI=1S/C10H14N2O/c1-3-5-9(4-2)7-13-8-10(12)6-11/h3-5,10H,1-2,7-8,12H2/b9-5+
InChIKeyMFFAWUAITFDYBS-WEVVVXLNSA-N
XLogP1.15
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile?
The IUPAC name of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile (CID 142227853) is 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile.
What is the SMILES notation for 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile?
The canonical SMILES for 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile is C=C/C=C(\C=C)COCC(N)C#N.
What is the InChIKey of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile?
The InChIKey is MFFAWUAITFDYBS-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-5-9(4-2)7-13-8-10(12)6-11/h3-5,10H,1-2,7-8,12H2/b9-5+.
What are the key properties of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile?
2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile has a molecular weight of 178.23 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile is sourced from PubChem (CID 142227853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).