2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile

C9H10N2O — CID 12919734

IUPAC2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile
SMILESCCO/C=C(\C)C=C(C#N)C#N
InChIInChI=1S/C9H10N2O/c1-3-12-7-8(2)4-9(5-10)6-11/h4,7H,3H2,1-2H3/b8-7+
InChIKeyRDNBDLYCHHPFGT-BQYQJAHWSA-N
MW162.19 g/mol
LogP1.90
Rot. Bonds3

About 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile

2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile (PubChem CID 12919734) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile
PubChem CID12919734
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile
SMILESCCO/C=C(\C)C=C(C#N)C#N
InChIInChI=1S/C9H10N2O/c1-3-12-7-8(2)4-9(5-10)6-11/h4,7H,3H2,1-2H3/b8-7+
InChIKeyRDNBDLYCHHPFGT-BQYQJAHWSA-N
XLogP1.90
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile (CID 12919734) is 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile is CCO/C=C(\C)C=C(C#N)C#N.
What is the InChIKey of 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile?
The InChIKey is RDNBDLYCHHPFGT-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H10N2O/c1-3-12-7-8(2)4-9(5-10)6-11/h4,7H,3H2,1-2H3/b8-7+.
What are the key properties of 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile?
2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile has a molecular weight of 162.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethoxy-2-methylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 12919734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).