2-[(butyldiazenyl)methyl]butanenitrile

C9H17N3 — CID 54535863

IUPAC2-[(butyldiazenyl)methyl]butanenitrile
SMILESCCCC/N=N/CC(C#N)CC
InChIInChI=1S/C9H17N3/c1-3-5-6-11-12-8-9(4-2)7-10/h9H,3-6,8H2,1-2H3/b12-11+
InChIKeyYZSQHAWZUFSDJV-VAWYXSNFSA-N
MW167.26 g/mol
LogP2.79
Rot. Bonds6

About 2-[(butyldiazenyl)methyl]butanenitrile

2-[(butyldiazenyl)methyl]butanenitrile (PubChem CID 54535863) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-[(butyldiazenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(butyldiazenyl)methyl]butanenitrile
PubChem CID54535863
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-[(butyldiazenyl)methyl]butanenitrile
SMILESCCCC/N=N/CC(C#N)CC
InChIInChI=1S/C9H17N3/c1-3-5-6-11-12-8-9(4-2)7-10/h9H,3-6,8H2,1-2H3/b12-11+
InChIKeyYZSQHAWZUFSDJV-VAWYXSNFSA-N
XLogP2.79
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
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': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(butyldiazenyl)methyl]butanenitrile?
The IUPAC name of 2-[(butyldiazenyl)methyl]butanenitrile (CID 54535863) is 2-[(butyldiazenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[(butyldiazenyl)methyl]butanenitrile?
The canonical SMILES for 2-[(butyldiazenyl)methyl]butanenitrile is CCCC/N=N/CC(C#N)CC.
What is the InChIKey of 2-[(butyldiazenyl)methyl]butanenitrile?
The InChIKey is YZSQHAWZUFSDJV-VAWYXSNFSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-5-6-11-12-8-9(4-2)7-10/h9H,3-6,8H2,1-2H3/b12-11+.
What are the key properties of 2-[(butyldiazenyl)methyl]butanenitrile?
2-[(butyldiazenyl)methyl]butanenitrile has a molecular weight of 167.26 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butyldiazenyl)methyl]butanenitrile is sourced from PubChem (CID 54535863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).