5-azido-2-methylcyclohexa-1,3-diene

C7H9N3 — CID 89265189

IUPAC5-azido-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(N=[N+]=[N-])C=C1
InChIInChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2-4,7H,5H2,1H3
InChIKeyGVFKKUJVQQDXPD-UHFFFAOYSA-N
MW135.17 g/mol
LogP2.57
Rot. Bonds1

About 5-azido-2-methylcyclohexa-1,3-diene

5-azido-2-methylcyclohexa-1,3-diene (PubChem CID 89265189) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 5-azido-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-azido-2-methylcyclohexa-1,3-diene
PubChem CID89265189
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name5-azido-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(N=[N+]=[N-])C=C1
InChIInChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2-4,7H,5H2,1H3
InChIKeyGVFKKUJVQQDXPD-UHFFFAOYSA-N
XLogP2.57
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 5-azido-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-azido-2-methylcyclohexa-1,3-diene (CID 89265189) is 5-azido-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-azido-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-azido-2-methylcyclohexa-1,3-diene is CC1=CCC(N=[N+]=[N-])C=C1.
What is the InChIKey of 5-azido-2-methylcyclohexa-1,3-diene?
The InChIKey is GVFKKUJVQQDXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2-4,7H,5H2,1H3.
What are the key properties of 5-azido-2-methylcyclohexa-1,3-diene?
5-azido-2-methylcyclohexa-1,3-diene has a molecular weight of 135.17 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89265189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).