3-diazo-2-methylpropanenitrile

C4H5N3 — CID 22603505

IUPAC3-diazo-2-methylpropanenitrile
SMILESCC(C#N)C=[N+]=[N-]
InChIInChI=1S/C4H5N3/c1-4(2-5)3-7-6/h3-4H,1H3
InChIKeyZCMUTXVQMSILSV-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.45
Rot. Bonds1

About 3-diazo-2-methylpropanenitrile

3-diazo-2-methylpropanenitrile (PubChem CID 22603505) has the molecular formula C4H5N3 and a molecular weight of 95.10 g/mol. Its IUPAC name is 3-diazo-2-methylpropanenitrile.

Molecular Properties

Compound Name3-diazo-2-methylpropanenitrile
PubChem CID22603505
Molecular FormulaC4H5N3
Molecular Weight95.10 g/mol
Exact Mass95.05
IUPAC Name3-diazo-2-methylpropanenitrile
SMILESCC(C#N)C=[N+]=[N-]
InChIInChI=1S/C4H5N3/c1-4(2-5)3-7-6/h3-4H,1H3
InChIKeyZCMUTXVQMSILSV-UHFFFAOYSA-N
XLogP0.45
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 50.45
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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Frequently Asked Questions

What is the IUPAC name of 3-diazo-2-methylpropanenitrile?
The IUPAC name of 3-diazo-2-methylpropanenitrile (CID 22603505) is 3-diazo-2-methylpropanenitrile.
What is the SMILES notation for 3-diazo-2-methylpropanenitrile?
The canonical SMILES for 3-diazo-2-methylpropanenitrile is CC(C#N)C=[N+]=[N-].
What is the InChIKey of 3-diazo-2-methylpropanenitrile?
The InChIKey is ZCMUTXVQMSILSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3/c1-4(2-5)3-7-6/h3-4H,1H3.
What are the key properties of 3-diazo-2-methylpropanenitrile?
3-diazo-2-methylpropanenitrile has a molecular weight of 95.10 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-2-methylpropanenitrile is sourced from PubChem (CID 22603505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).