2-(3-azidopropylamino)-3-methylbut-3-enenitrile

C8H13N5 — CID 114784427

IUPAC2-(3-azidopropylamino)-3-methylbut-3-enenitrile
SMILESC=C(C)C(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C8H13N5/c1-7(2)8(6-9)11-4-3-5-12-13-10/h8,11H,1,3-5H2,2H3
InChIKeyFENLGNYLZBMUFB-UHFFFAOYSA-N
MW179.23 g/mol
LogP1.74
Rot. Bonds6

About 2-(3-azidopropylamino)-3-methylbut-3-enenitrile

2-(3-azidopropylamino)-3-methylbut-3-enenitrile (PubChem CID 114784427) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-3-methylbut-3-enenitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-3-methylbut-3-enenitrile
PubChem CID114784427
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name2-(3-azidopropylamino)-3-methylbut-3-enenitrile
SMILESC=C(C)C(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C8H13N5/c1-7(2)8(6-9)11-4-3-5-12-13-10/h8,11H,1,3-5H2,2H3
InChIKeyFENLGNYLZBMUFB-UHFFFAOYSA-N
XLogP1.74
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-3-methylbut-3-enenitrile?
The IUPAC name of 2-(3-azidopropylamino)-3-methylbut-3-enenitrile (CID 114784427) is 2-(3-azidopropylamino)-3-methylbut-3-enenitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-3-methylbut-3-enenitrile?
The canonical SMILES for 2-(3-azidopropylamino)-3-methylbut-3-enenitrile is C=C(C)C(C#N)NCCCN=[N+]=[N-].
What is the InChIKey of 2-(3-azidopropylamino)-3-methylbut-3-enenitrile?
The InChIKey is FENLGNYLZBMUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-7(2)8(6-9)11-4-3-5-12-13-10/h8,11H,1,3-5H2,2H3.
What are the key properties of 2-(3-azidopropylamino)-3-methylbut-3-enenitrile?
2-(3-azidopropylamino)-3-methylbut-3-enenitrile has a molecular weight of 179.23 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-3-methylbut-3-enenitrile is sourced from PubChem (CID 114784427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).