4-methylcyclohepta-1,3,6-triene-1-diazonium

C8H9N2+ — CID 143681459

IUPAC4-methylcyclohepta-1,3,6-triene-1-diazonium
SMILESCC1=CC=C([N+]#N)C=CC1
InChIInChI=1S/C8H9N2/c1-7-3-2-4-8(10-9)6-5-7/h2,4-6H,3H2,1H3/q+1
InChIKeyOXHROQYHSZPFNC-UHFFFAOYSA-N
MW133.17 g/mol
LogP2.63
Rot. Bonds

About 4-methylcyclohepta-1,3,6-triene-1-diazonium

4-methylcyclohepta-1,3,6-triene-1-diazonium (PubChem CID 143681459) has the molecular formula C8H9N2+ and a molecular weight of 133.17 g/mol. Its IUPAC name is 4-methylcyclohepta-1,3,6-triene-1-diazonium.

Molecular Properties

Compound Name4-methylcyclohepta-1,3,6-triene-1-diazonium
PubChem CID143681459
Molecular FormulaC8H9N2+
Molecular Weight133.17 g/mol
Exact Mass133.08
IUPAC Name4-methylcyclohepta-1,3,6-triene-1-diazonium
SMILESCC1=CC=C([N+]#N)C=CC1
InChIInChI=1S/C8H9N2/c1-7-3-2-4-8(10-9)6-5-7/h2,4-6H,3H2,1H3/q+1
InChIKeyOXHROQYHSZPFNC-UHFFFAOYSA-N
XLogP2.63
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohepta-1,3,6-triene-1-diazonium?
The IUPAC name of 4-methylcyclohepta-1,3,6-triene-1-diazonium (CID 143681459) is 4-methylcyclohepta-1,3,6-triene-1-diazonium.
What is the SMILES notation for 4-methylcyclohepta-1,3,6-triene-1-diazonium?
The canonical SMILES for 4-methylcyclohepta-1,3,6-triene-1-diazonium is CC1=CC=C([N+]#N)C=CC1.
What is the InChIKey of 4-methylcyclohepta-1,3,6-triene-1-diazonium?
The InChIKey is OXHROQYHSZPFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N2/c1-7-3-2-4-8(10-9)6-5-7/h2,4-6H,3H2,1H3/q+1.
What are the key properties of 4-methylcyclohepta-1,3,6-triene-1-diazonium?
4-methylcyclohepta-1,3,6-triene-1-diazonium has a molecular weight of 133.17 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohepta-1,3,6-triene-1-diazonium is sourced from PubChem (CID 143681459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).