7-azidoheptanenitrile

C7H12N4 — CID 4543668

IUPAC7-azidoheptanenitrile
SMILESN#CCCCCCCN=[N+]=[N-]
InChIInChI=1S/C7H12N4/c8-6-4-2-1-3-5-7-10-11-9/h1-5,7H2
InChIKeyHEVBNULACVTWLR-UHFFFAOYSA-N
MW152.20 g/mol
LogP2.77
Rot. Bonds6

About 7-azidoheptanenitrile

7-azidoheptanenitrile (PubChem CID 4543668) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 7-azidoheptanenitrile.

Molecular Properties

Compound Name7-azidoheptanenitrile
PubChem CID4543668
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name7-azidoheptanenitrile
SMILESN#CCCCCCCN=[N+]=[N-]
InChIInChI=1S/C7H12N4/c8-6-4-2-1-3-5-7-10-11-9/h1-5,7H2
InChIKeyHEVBNULACVTWLR-UHFFFAOYSA-N
XLogP2.77
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-azidoheptanenitrile?
The IUPAC name of 7-azidoheptanenitrile (CID 4543668) is 7-azidoheptanenitrile.
What is the SMILES notation for 7-azidoheptanenitrile?
The canonical SMILES for 7-azidoheptanenitrile is N#CCCCCCCN=[N+]=[N-].
What is the InChIKey of 7-azidoheptanenitrile?
The InChIKey is HEVBNULACVTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c8-6-4-2-1-3-5-7-10-11-9/h1-5,7H2.
What are the key properties of 7-azidoheptanenitrile?
7-azidoheptanenitrile has a molecular weight of 152.20 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azidoheptanenitrile is sourced from PubChem (CID 4543668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).