2-(1,1-dimethoxyethyl)but-2-enenitrile

C8H13NO2 — CID 20870756

IUPAC2-(1,1-dimethoxyethyl)but-2-enenitrile
SMILESCC=C(C#N)C(C)(OC)OC
InChIInChI=1S/C8H13NO2/c1-5-7(6-9)8(2,10-3)11-4/h5H,1-4H3
InChIKeyJJXIVZILZXKUBX-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.47
Rot. Bonds3

About 2-(1,1-dimethoxyethyl)but-2-enenitrile

2-(1,1-dimethoxyethyl)but-2-enenitrile (PubChem CID 20870756) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-(1,1-dimethoxyethyl)but-2-enenitrile.

Molecular Properties

Compound Name2-(1,1-dimethoxyethyl)but-2-enenitrile
PubChem CID20870756
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-(1,1-dimethoxyethyl)but-2-enenitrile
SMILESCC=C(C#N)C(C)(OC)OC
InChIInChI=1S/C8H13NO2/c1-5-7(6-9)8(2,10-3)11-4/h5H,1-4H3
InChIKeyJJXIVZILZXKUBX-UHFFFAOYSA-N
XLogP1.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-2-methylpropane;hydrate
CID 23212559
potassium;acetonitrile;2-methoxy-2-methylpropane;hydroxide;hydrate
CID 175019330
(2E)-2-hydroxyimino-3-methoxy-3-methylbutanenitrile
CID 13139772
2-(1-methoxy-2,2-dimethylpropylidene)propanedinitrile
CID 54429508
hydron;2-methoxy-2-methylpropane
CID 174107716
(2E)-2-[(ethylideneamino)methylidene]-3-methyl-3-(propan-2-ylamino)butanenitrile
CID 154937300
2-(1-amino-2,2-dimethylpropylidene)propanedinitrile
CID 10236016
2-[2-(methoxymethoxy)ethyl]but-2-enenitrile
CID 73183493
(Z)-2-tert-butyl-6-oxohex-2-enenitrile
CID 101484269
(E)-2-(1-methoxyethenyl)-4,4-dimethylpent-2-enenitrile
CID 158127375
1-hydroxy-4,4-dimethoxypent-1-en-3-one
CID 73042602
hydrazine;2-methoxy-2-methylpropane
CID 158568740

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxyethyl)but-2-enenitrile?
The IUPAC name of 2-(1,1-dimethoxyethyl)but-2-enenitrile (CID 20870756) is 2-(1,1-dimethoxyethyl)but-2-enenitrile.
What is the SMILES notation for 2-(1,1-dimethoxyethyl)but-2-enenitrile?
The canonical SMILES for 2-(1,1-dimethoxyethyl)but-2-enenitrile is CC=C(C#N)C(C)(OC)OC.
What is the InChIKey of 2-(1,1-dimethoxyethyl)but-2-enenitrile?
The InChIKey is JJXIVZILZXKUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-7(6-9)8(2,10-3)11-4/h5H,1-4H3.
What are the key properties of 2-(1,1-dimethoxyethyl)but-2-enenitrile?
2-(1,1-dimethoxyethyl)but-2-enenitrile has a molecular weight of 155.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxyethyl)but-2-enenitrile is sourced from PubChem (CID 20870756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).