6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene

C7H5N3 — CID 174537571

IUPAC6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILES[N-]=[N+]=NCc1c2cccc1-2
InChIInChI=1S/C7H5N3/c8-10-9-4-7-5-2-1-3-6(5)7/h1-3H,4H2
InChIKeySRKLJMKPKKKLJS-UHFFFAOYSA-N
MW131.14 g/mol
LogP2.48
Rot. Bonds2

About 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene

6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 174537571) has the molecular formula C7H5N3 and a molecular weight of 131.14 g/mol. Its IUPAC name is 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID174537571
Molecular FormulaC7H5N3
Molecular Weight131.14 g/mol
Exact Mass131.05
IUPAC Name6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILES[N-]=[N+]=NCc1c2cccc1-2
InChIInChI=1S/C7H5N3/c8-10-9-4-7-5-2-1-3-6(5)7/h1-3H,4H2
InChIKeySRKLJMKPKKKLJS-UHFFFAOYSA-N
XLogP2.48
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.14
LogP ≤ 52.48
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 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 174537571) is 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene is [N-]=[N+]=NCc1c2cccc1-2.
What is the InChIKey of 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is SRKLJMKPKKKLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3/c8-10-9-4-7-5-2-1-3-6(5)7/h1-3H,4H2.
What are the key properties of 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 131.14 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 174537571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).