2-(azidomethyl)-2-ethylbutanenitrile

C7H12N4 — CID 131227811

IUPAC2-(azidomethyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)CN=[N+]=[N-]
InChIInChI=1S/C7H12N4/c1-3-7(4-2,5-8)6-10-11-9/h3-4,6H2,1-2H3
InChIKeyVDQUQYBBCMIYTH-UHFFFAOYSA-N
MW152.20 g/mol
LogP2.63
Rot. Bonds4

About 2-(azidomethyl)-2-ethylbutanenitrile

2-(azidomethyl)-2-ethylbutanenitrile (PubChem CID 131227811) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-(azidomethyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(azidomethyl)-2-ethylbutanenitrile
PubChem CID131227811
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name2-(azidomethyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)CN=[N+]=[N-]
InChIInChI=1S/C7H12N4/c1-3-7(4-2,5-8)6-10-11-9/h3-4,6H2,1-2H3
InChIKeyVDQUQYBBCMIYTH-UHFFFAOYSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-2-ethylbutanenitrile?
The IUPAC name of 2-(azidomethyl)-2-ethylbutanenitrile (CID 131227811) is 2-(azidomethyl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(azidomethyl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(azidomethyl)-2-ethylbutanenitrile is CCC(C#N)(CC)CN=[N+]=[N-].
What is the InChIKey of 2-(azidomethyl)-2-ethylbutanenitrile?
The InChIKey is VDQUQYBBCMIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c1-3-7(4-2,5-8)6-10-11-9/h3-4,6H2,1-2H3.
What are the key properties of 2-(azidomethyl)-2-ethylbutanenitrile?
2-(azidomethyl)-2-ethylbutanenitrile has a molecular weight of 152.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-2-ethylbutanenitrile is sourced from PubChem (CID 131227811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).