2-deuteriooxy-2-methylpropanenitrile

C4H7NO — CID 91131204

IUPAC2-deuteriooxy-2-methylpropanenitrile
SMILES[2H]OC(C)(C)C#N
InChIInChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3/i6D
InChIKeyMWFMGBPGAXYFAR-RAMDWTOOSA-N
MW86.11 g/mol
LogP0.28
Rot. Bonds1

About 2-deuteriooxy-2-methylpropanenitrile

2-deuteriooxy-2-methylpropanenitrile (PubChem CID 91131204) has the molecular formula C4H7NO and a molecular weight of 86.11 g/mol. Its IUPAC name is 2-deuteriooxy-2-methylpropanenitrile.

Molecular Properties

Compound Name2-deuteriooxy-2-methylpropanenitrile
PubChem CID91131204
Molecular FormulaC4H7NO
Molecular Weight86.11 g/mol
Exact Mass86.06
IUPAC Name2-deuteriooxy-2-methylpropanenitrile
SMILES[2H]OC(C)(C)C#N
InChIInChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3/i6D
InChIKeyMWFMGBPGAXYFAR-RAMDWTOOSA-N
XLogP0.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.11
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

ethane;2-hydroxy-2-methylpropanenitrile
CID 164588960
2-hydroxy-2-methylpropanenitrile;trimethylsilane
CID 174744740
2,2-dichloropropanenitrile
CID 5058831
2-fluoro-2-methylpropanenitrile
CID 10129896
2-tert-butyl-2,3,3-trimethylbutanenitrile
CID 20714171
(2R)-2-hydroxy-2,3-dimethylbutanenitrile
CID 12650901
2-(2-fluoropropan-2-yl)-2-hydroxypropanedinitrile
CID 10796849
2,2-dimethyl-3-sulfanylidenebutanenitrile
CID 154411588
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
CID 10285802
2,2-dimethylpropanenitrile;tris(2-methanidyl-2-methylpropane);vanadium
CID 134898427
2-(1-iminoprop-1-en-2-yl)-2-methylpropanedinitrile
CID 157299809
2-hydroxy-2-methylpentanenitrile
CID 10898680

Frequently Asked Questions

What is the IUPAC name of 2-deuteriooxy-2-methylpropanenitrile?
The IUPAC name of 2-deuteriooxy-2-methylpropanenitrile (CID 91131204) is 2-deuteriooxy-2-methylpropanenitrile.
What is the SMILES notation for 2-deuteriooxy-2-methylpropanenitrile?
The canonical SMILES for 2-deuteriooxy-2-methylpropanenitrile is [2H]OC(C)(C)C#N.
What is the InChIKey of 2-deuteriooxy-2-methylpropanenitrile?
The InChIKey is MWFMGBPGAXYFAR-RAMDWTOOSA-N. The full InChI is InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3/i6D.
What are the key properties of 2-deuteriooxy-2-methylpropanenitrile?
2-deuteriooxy-2-methylpropanenitrile has a molecular weight of 86.11 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriooxy-2-methylpropanenitrile is sourced from PubChem (CID 91131204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).