4-diazenyl-2-methylbutanenitrile

C5H9N3 — CID 174781971

IUPAC4-diazenyl-2-methylbutanenitrile
SMILES[H]/N=N/CCC(C)C#N
InChIInChI=1S/C5H9N3/c1-5(4-6)2-3-8-7/h5,7H,2-3H2,1H3/b8-7+
InChIKeyPYQHDGWGSUGEJX-BQYQJAHWSA-N
MW111.15 g/mol
LogP1.57
Rot. Bonds3

About 4-diazenyl-2-methylbutanenitrile

4-diazenyl-2-methylbutanenitrile (PubChem CID 174781971) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 4-diazenyl-2-methylbutanenitrile.

Molecular Properties

Compound Name4-diazenyl-2-methylbutanenitrile
PubChem CID174781971
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name4-diazenyl-2-methylbutanenitrile
SMILES[H]/N=N/CCC(C)C#N
InChIInChI=1S/C5H9N3/c1-5(4-6)2-3-8-7/h5,7H,2-3H2,1H3/b8-7+
InChIKeyPYQHDGWGSUGEJX-BQYQJAHWSA-N
XLogP1.57
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methylbutyldiazene
CID 53672189
2-[(Butyldiazenyl)methyl]butanenitrile
CID 54535863
4-(Ethyldiazenyl)-2-methylbutanenitrile
CID 88090192
3-Diazenyl-2-methylbutanenitrile
CID 88333983
4-(Butyldiazenyl)-2-methylbutanenitrile
CID 88360234
2-Methyl-4-(2-methylpropyldiazenyl)butanenitrile
CID 88632404
[(2R)-2-methylbutyl]diazene
CID 88856241
[(2S)-2-methylbutyl]diazene
CID 89402131
2-Methylbutyldiazene
CID 89643076
1-(Aminodiazenyl)-3-methylbutane
CID 90443310
1-(Aminodiazenyl)-2-methylbutane
CID 117808653
(2R)-1-(aminodiazenyl)-2-methylbutane
CID 122678402

Frequently Asked Questions

What is the IUPAC name of 4-diazenyl-2-methylbutanenitrile?
The IUPAC name of 4-diazenyl-2-methylbutanenitrile (CID 174781971) is 4-diazenyl-2-methylbutanenitrile.
What is the SMILES notation for 4-diazenyl-2-methylbutanenitrile?
The canonical SMILES for 4-diazenyl-2-methylbutanenitrile is [H]/N=N/CCC(C)C#N.
What is the InChIKey of 4-diazenyl-2-methylbutanenitrile?
The InChIKey is PYQHDGWGSUGEJX-BQYQJAHWSA-N. The full InChI is InChI=1S/C5H9N3/c1-5(4-6)2-3-8-7/h5,7H,2-3H2,1H3/b8-7+.
What are the key properties of 4-diazenyl-2-methylbutanenitrile?
4-diazenyl-2-methylbutanenitrile has a molecular weight of 111.15 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazenyl-2-methylbutanenitrile is sourced from PubChem (CID 174781971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).