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'}

Analyze 2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
CID 134369183
2-[amino(methoxy)methylidene]propanedinitrile
CID 3661155
2-(1-amino-2,2-dimethylpropylidene)propanedinitrile
CID 10236016
cyano 2,2-dimethylpropanoate
CID 141255582
methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate
CID 12662493
3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile
CID 12552724
(E)-2-(1-methoxyethenyl)-4,4-dimethylpent-2-enenitrile
CID 158127375
2-(1,1-dimethoxyethyl)but-2-enenitrile
CID 20870756
disodium;2-[bis(sulfanyl)methylidene]propanedinitrile;hydride
CID 173344541
disodium;ethene-1,1,2,2-tetracarbonitrile;hydride
CID 173357424
(1-methoxy-4,4-dimethyl-3-methylidenepent-1-enoxy)-dimethylsilane
CID 173286626
(2E)-2-hydroxyimino-3-methoxy-3-methylbutanenitrile
CID 13139772

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).