2-(azidomethyl)cyclohexa-1,3-diene

C7H9N3 — CID 54386531

IUPAC2-(azidomethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=NCC1=CCCC=C1
InChIInChI=1S/C7H9N3/c8-10-9-6-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2
InChIKeyPICZRJOEKWMBEU-UHFFFAOYSA-N
MW135.17 g/mol
LogP2.57
Rot. Bonds2

About 2-(azidomethyl)cyclohexa-1,3-diene

2-(azidomethyl)cyclohexa-1,3-diene (PubChem CID 54386531) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(azidomethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(azidomethyl)cyclohexa-1,3-diene
PubChem CID54386531
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2-(azidomethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=NCC1=CCCC=C1
InChIInChI=1S/C7H9N3/c8-10-9-6-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2
InChIKeyPICZRJOEKWMBEU-UHFFFAOYSA-N
XLogP2.57
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)cyclohexa-1,3-diene?
The IUPAC name of 2-(azidomethyl)cyclohexa-1,3-diene (CID 54386531) is 2-(azidomethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(azidomethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(azidomethyl)cyclohexa-1,3-diene is [N-]=[N+]=NCC1=CCCC=C1.
What is the InChIKey of 2-(azidomethyl)cyclohexa-1,3-diene?
The InChIKey is PICZRJOEKWMBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c8-10-9-6-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2.
What are the key properties of 2-(azidomethyl)cyclohexa-1,3-diene?
2-(azidomethyl)cyclohexa-1,3-diene has a molecular weight of 135.17 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 54386531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).