2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile

C9H11N3O — CID 2786776

IUPAC2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile
SMILESCOC(C=CN(C)C)=C(C#N)C#N
InChIInChI=1S/C9H11N3O/c1-12(2)5-4-9(13-3)8(6-10)7-11/h4-5H,1-3H3
InChIKeyYEUYKZLMAGACBX-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.01
Rot. Bonds3

About 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile

2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile (PubChem CID 2786776) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile
PubChem CID2786776
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile
SMILESCOC(C=CN(C)C)=C(C#N)C#N
InChIInChI=1S/C9H11N3O/c1-12(2)5-4-9(13-3)8(6-10)7-11/h4-5H,1-3H3
InChIKeyYEUYKZLMAGACBX-UHFFFAOYSA-N
XLogP1.01
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile (CID 2786776) is 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile is COC(C=CN(C)C)=C(C#N)C#N.
What is the InChIKey of 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile?
The InChIKey is YEUYKZLMAGACBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-12(2)5-4-9(13-3)8(6-10)7-11/h4-5H,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile?
2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile has a molecular weight of 177.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-1-methoxyprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 2786776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).