2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile

C9H12N2O — CID 54429508

IUPAC2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile
SMILESCOC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C9H12N2O/c1-9(2,3)8(12-4)7(5-10)6-11/h1-4H3
InChIKeyWGMHAWCJEJRLNF-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.98
Rot. Bonds1

About 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile

2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile (PubChem CID 54429508) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile
PubChem CID54429508
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile
SMILESCOC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C9H12N2O/c1-9(2,3)8(12-4)7(5-10)6-11/h1-4H3
InChIKeyWGMHAWCJEJRLNF-UHFFFAOYSA-N
XLogP1.98
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile?
The IUPAC name of 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile (CID 54429508) is 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile.
What is the SMILES notation for 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile?
The canonical SMILES for 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile is COC(=C(C#N)C#N)C(C)(C)C.
What is the InChIKey of 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile?
The InChIKey is WGMHAWCJEJRLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-9(2,3)8(12-4)7(5-10)6-11/h1-4H3.
What are the key properties of 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile?
2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile has a molecular weight of 164.21 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile is sourced from PubChem (CID 54429508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).