3-azido-2-hydroxypropanenitrile

C3H4N4O — CID 66429652

IUPAC3-azido-2-hydroxypropanenitrile
SMILESN#CC(O)CN=[N+]=[N-]
InChIInChI=1S/C3H4N4O/c4-1-3(8)2-6-7-5/h3,8H,2H2
InChIKeyWZABFHZQIXTVKV-UHFFFAOYSA-N
MW112.09 g/mol
LogP0.18
Rot. Bonds2

About 3-azido-2-hydroxypropanenitrile

3-azido-2-hydroxypropanenitrile (PubChem CID 66429652) has the molecular formula C3H4N4O and a molecular weight of 112.09 g/mol. Its IUPAC name is 3-azido-2-hydroxypropanenitrile.

Molecular Properties

Compound Name3-azido-2-hydroxypropanenitrile
PubChem CID66429652
Molecular FormulaC3H4N4O
Molecular Weight112.09 g/mol
Exact Mass112.04
IUPAC Name3-azido-2-hydroxypropanenitrile
SMILESN#CC(O)CN=[N+]=[N-]
InChIInChI=1S/C3H4N4O/c4-1-3(8)2-6-7-5/h3,8H,2H2
InChIKeyWZABFHZQIXTVKV-UHFFFAOYSA-N
XLogP0.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-2-hydroxypropanenitrile?
The IUPAC name of 3-azido-2-hydroxypropanenitrile (CID 66429652) is 3-azido-2-hydroxypropanenitrile.
What is the SMILES notation for 3-azido-2-hydroxypropanenitrile?
The canonical SMILES for 3-azido-2-hydroxypropanenitrile is N#CC(O)CN=[N+]=[N-].
What is the InChIKey of 3-azido-2-hydroxypropanenitrile?
The InChIKey is WZABFHZQIXTVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O/c4-1-3(8)2-6-7-5/h3,8H,2H2.
What are the key properties of 3-azido-2-hydroxypropanenitrile?
3-azido-2-hydroxypropanenitrile has a molecular weight of 112.09 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-hydroxypropanenitrile is sourced from PubChem (CID 66429652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).