3-deuterio-2-hydroxypropanenitrile

C3H5NO — CID 90779680

IUPAC3-deuterio-2-hydroxypropanenitrile
SMILES[2H]CC(O)C#N
InChIInChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/i1D
InChIKeyWOFDVDFSGLBFAC-MICDWDOJSA-N
MW72.09 g/mol
LogP-0.11
Rot. Bonds1

About 3-deuterio-2-hydroxypropanenitrile

3-deuterio-2-hydroxypropanenitrile (PubChem CID 90779680) has the molecular formula C3H5NO and a molecular weight of 72.09 g/mol. Its IUPAC name is 3-deuterio-2-hydroxypropanenitrile.

Molecular Properties

Compound Name3-deuterio-2-hydroxypropanenitrile
PubChem CID90779680
Molecular FormulaC3H5NO
Molecular Weight72.09 g/mol
Exact Mass72.04
IUPAC Name3-deuterio-2-hydroxypropanenitrile
SMILES[2H]CC(O)C#N
InChIInChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/i1D
InChIKeyWOFDVDFSGLBFAC-MICDWDOJSA-N
XLogP-0.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.09
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-hydroxypropanenitrile?
The IUPAC name of 3-deuterio-2-hydroxypropanenitrile (CID 90779680) is 3-deuterio-2-hydroxypropanenitrile.
What is the SMILES notation for 3-deuterio-2-hydroxypropanenitrile?
The canonical SMILES for 3-deuterio-2-hydroxypropanenitrile is [2H]CC(O)C#N.
What is the InChIKey of 3-deuterio-2-hydroxypropanenitrile?
The InChIKey is WOFDVDFSGLBFAC-MICDWDOJSA-N. The full InChI is InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/i1D.
What are the key properties of 3-deuterio-2-hydroxypropanenitrile?
3-deuterio-2-hydroxypropanenitrile has a molecular weight of 72.09 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-hydroxypropanenitrile is sourced from PubChem (CID 90779680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).