acetonitrile azide

C2H3N4- — CID 160664687

IUPACacetonitrile azide
SMILESCC#N.[N-]=[N+]=[N-]
InChIInChI=1S/C2H3N.N3/c1-2-3;1-3-2/h1H3;/q;-1
InChIKeyRMDCSFMZBYSEEV-UHFFFAOYSA-N
MW83.07 g/mol
LogP1.40
Rot. Bonds

About acetonitrile azide

acetonitrile azide (PubChem CID 160664687) has the molecular formula C2H3N4- and a molecular weight of 83.07 g/mol. Its IUPAC name is acetonitrile azide.

Molecular Properties

Compound Nameacetonitrile azide
PubChem CID160664687
Molecular FormulaC2H3N4-
Molecular Weight83.07 g/mol
Exact Mass83.04
IUPAC Nameacetonitrile azide
SMILESCC#N.[N-]=[N+]=[N-]
InChIInChI=1S/C2H3N.N3/c1-2-3;1-3-2/h1H3;/q;-1
InChIKeyRMDCSFMZBYSEEV-UHFFFAOYSA-N
XLogP1.40
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.07
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 acetonitrile azide?
The IUPAC name of acetonitrile azide (CID 160664687) is acetonitrile azide.
What is the SMILES notation for acetonitrile azide?
The canonical SMILES for acetonitrile azide is CC#N.[N-]=[N+]=[N-].
What is the InChIKey of acetonitrile azide?
The InChIKey is RMDCSFMZBYSEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.N3/c1-2-3;1-3-2/h1H3;/q;-1.
What are the key properties of acetonitrile azide?
acetonitrile azide has a molecular weight of 83.07 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile azide is sourced from PubChem (CID 160664687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).