3-azido-2-(azidomethyl)propane-1,2-diol

C4H8N6O2 — CID 102516062

IUPAC3-azido-2-(azidomethyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)(CO)CN=[N+]=[N-]
InChIInChI=1S/C4H8N6O2/c5-9-7-1-4(12,3-11)2-8-10-6/h11-12H,1-3H2
InChIKeyRUJUZUBAGPIFTM-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.33
Rot. Bonds5

About 3-azido-2-(azidomethyl)propane-1,2-diol

3-azido-2-(azidomethyl)propane-1,2-diol (PubChem CID 102516062) has the molecular formula C4H8N6O2 and a molecular weight of 172.15 g/mol. Its IUPAC name is 3-azido-2-(azidomethyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-2-(azidomethyl)propane-1,2-diol
PubChem CID102516062
Molecular FormulaC4H8N6O2
Molecular Weight172.15 g/mol
Exact Mass172.07
IUPAC Name3-azido-2-(azidomethyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)(CO)CN=[N+]=[N-]
InChIInChI=1S/C4H8N6O2/c5-9-7-1-4(12,3-11)2-8-10-6/h11-12H,1-3H2
InChIKeyRUJUZUBAGPIFTM-UHFFFAOYSA-N
XLogP0.33
TPSA137.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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-(azidomethyl)propane-1,2-diol?
The IUPAC name of 3-azido-2-(azidomethyl)propane-1,2-diol (CID 102516062) is 3-azido-2-(azidomethyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-2-(azidomethyl)propane-1,2-diol?
The canonical SMILES for 3-azido-2-(azidomethyl)propane-1,2-diol is [N-]=[N+]=NCC(O)(CO)CN=[N+]=[N-].
What is the InChIKey of 3-azido-2-(azidomethyl)propane-1,2-diol?
The InChIKey is RUJUZUBAGPIFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N6O2/c5-9-7-1-4(12,3-11)2-8-10-6/h11-12H,1-3H2.
What are the key properties of 3-azido-2-(azidomethyl)propane-1,2-diol?
3-azido-2-(azidomethyl)propane-1,2-diol has a molecular weight of 172.15 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-(azidomethyl)propane-1,2-diol is sourced from PubChem (CID 102516062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).