1-azido-4-methylcyclohexa-1,3-diene

C7H9N3 — CID 89161581

IUPAC1-azido-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(N=[N+]=[N-])CC1
InChIInChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2,4H,3,5H2,1H3
InChIKeyIQFKFHXACRJPQO-UHFFFAOYSA-N
MW135.17 g/mol
LogP2.92
Rot. Bonds1

About 1-azido-4-methylcyclohexa-1,3-diene

1-azido-4-methylcyclohexa-1,3-diene (PubChem CID 89161581) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-azido-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-azido-4-methylcyclohexa-1,3-diene
PubChem CID89161581
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name1-azido-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(N=[N+]=[N-])CC1
InChIInChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2,4H,3,5H2,1H3
InChIKeyIQFKFHXACRJPQO-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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 1-azido-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-azido-4-methylcyclohexa-1,3-diene (CID 89161581) is 1-azido-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-azido-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-azido-4-methylcyclohexa-1,3-diene is CC1=CC=C(N=[N+]=[N-])CC1.
What is the InChIKey of 1-azido-4-methylcyclohexa-1,3-diene?
The InChIKey is IQFKFHXACRJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-6-2-4-7(5-3-6)9-10-8/h2,4H,3,5H2,1H3.
What are the key properties of 1-azido-4-methylcyclohexa-1,3-diene?
1-azido-4-methylcyclohexa-1,3-diene has a molecular weight of 135.17 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89161581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).