3-diazopropanenitrile

C3H3N3 — CID 19980773

IUPAC3-diazopropanenitrile
SMILESN#CCC=[N+]=[N-]
InChIInChI=1S/C3H3N3/c4-2-1-3-6-5/h3H,1H2
InChIKeyKYWYMKBLHWRXRZ-UHFFFAOYSA-N
MW81.08 g/mol
LogP0.20
Rot. Bonds1

About 3-diazopropanenitrile

3-diazopropanenitrile (PubChem CID 19980773) has the molecular formula C3H3N3 and a molecular weight of 81.08 g/mol. Its IUPAC name is 3-diazopropanenitrile.

Molecular Properties

Compound Name3-diazopropanenitrile
PubChem CID19980773
Molecular FormulaC3H3N3
Molecular Weight81.08 g/mol
Exact Mass81.03
IUPAC Name3-diazopropanenitrile
SMILESN#CCC=[N+]=[N-]
InChIInChI=1S/C3H3N3/c4-2-1-3-6-5/h3H,1H2
InChIKeyKYWYMKBLHWRXRZ-UHFFFAOYSA-N
XLogP0.20
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.08
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

pent-3-enenitrile
CID 158010428
2-cyanoethylidenecyanamide
CID 21427158
cyanophosphanium
CID 23594344
(E)-5-hydroxypent-3-enenitrile
CID 15256586
benzene;but-3-enenitrile
CID 174828108
CID 102411509
CID 102411509
3-[bis(but-3-enyl)amino]propanenitrile
CID 139265602
but-3-enenitrile;rhenium
CID 155688776
5-oxopent-3-enenitrile
CID 57304287
3-diazo-2-methylpropanenitrile
CID 22603505
(Z)-4-aminopent-3-enenitrile
CID 55289579
(Z)-5,5-dimethylhex-3-enenitrile
CID 643805

Frequently Asked Questions

What is the IUPAC name of 3-diazopropanenitrile?
The IUPAC name of 3-diazopropanenitrile (CID 19980773) is 3-diazopropanenitrile.
What is the SMILES notation for 3-diazopropanenitrile?
The canonical SMILES for 3-diazopropanenitrile is N#CCC=[N+]=[N-].
What is the InChIKey of 3-diazopropanenitrile?
The InChIKey is KYWYMKBLHWRXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3/c4-2-1-3-6-5/h3H,1H2.
What are the key properties of 3-diazopropanenitrile?
3-diazopropanenitrile has a molecular weight of 81.08 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazopropanenitrile is sourced from PubChem (CID 19980773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).