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

C7H9N3 — CID 89363922

IUPAC2-azido-5-methylcyclohexa-1,3-diene
SMILESCC1C=CC(N=[N+]=[N-])=CC1
InChIInChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2,4-6H,3H2,1H3
InChIKeyCMJNUMCSPGVUFG-UHFFFAOYSA-N
MW135.17 g/mol
LogP2.78
Rot. Bonds1

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

2-azido-5-methylcyclohexa-1,3-diene (PubChem CID 89363922) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-azido-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-azido-5-methylcyclohexa-1,3-diene
PubChem CID89363922
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2-azido-5-methylcyclohexa-1,3-diene
SMILESCC1C=CC(N=[N+]=[N-])=CC1
InChIInChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2,4-6H,3H2,1H3
InChIKeyCMJNUMCSPGVUFG-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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-azido-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-azido-5-methylcyclohexa-1,3-diene (CID 89363922) is 2-azido-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-azido-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-azido-5-methylcyclohexa-1,3-diene is CC1C=CC(N=[N+]=[N-])=CC1.
What is the InChIKey of 2-azido-5-methylcyclohexa-1,3-diene?
The InChIKey is CMJNUMCSPGVUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2,4-6H,3H2,1H3.
What are the key properties of 2-azido-5-methylcyclohexa-1,3-diene?
2-azido-5-methylcyclohexa-1,3-diene has a molecular weight of 135.17 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89363922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).