2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile

C11H16N2O — CID 142227874

IUPAC2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile
SMILESC=C/C=C(/COCC(N)C#N)C(=C)C
InChIInChI=1S/C11H16N2O/c1-4-5-10(9(2)3)7-14-8-11(13)6-12/h4-5,11H,1-2,7-8,13H2,3H3/b10-5-
InChIKeySQLITUQZWBYXER-YHYXMXQVSA-N
MW192.26 g/mol
LogP1.54
Rot. Bonds6

About 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile

2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile (PubChem CID 142227874) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile.

Molecular Properties

Compound Name2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile
PubChem CID142227874
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile
SMILESC=C/C=C(/COCC(N)C#N)C(=C)C
InChIInChI=1S/C11H16N2O/c1-4-5-10(9(2)3)7-14-8-11(13)6-12/h4-5,11H,1-2,7-8,13H2,3H3/b10-5-
InChIKeySQLITUQZWBYXER-YHYXMXQVSA-N
XLogP1.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.54
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-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile?
The IUPAC name of 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile (CID 142227874) is 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile.
What is the SMILES notation for 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile?
The canonical SMILES for 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile is C=C/C=C(/COCC(N)C#N)C(=C)C.
What is the InChIKey of 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile?
The InChIKey is SQLITUQZWBYXER-YHYXMXQVSA-N. The full InChI is InChI=1S/C11H16N2O/c1-4-5-10(9(2)3)7-14-8-11(13)6-12/h4-5,11H,1-2,7-8,13H2,3H3/b10-5-.
What are the key properties of 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile?
2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile has a molecular weight of 192.26 g/mol, XLogP of 1.54, 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-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile is sourced from PubChem (CID 142227874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).