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

C7H8N6 — CID 154165115

IUPAC5,5-diazido-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(N=[N+]=[N-])(N=[N+]=[N-])C=C1
InChIInChI=1S/C7H8N6/c1-6-2-4-7(5-3-6,10-12-8)11-13-9/h2-4H,5H2,1H3
InChIKeyIRZWRCTWPPUIFZ-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.21
Rot. Bonds2

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

5,5-diazido-2-methylcyclohexa-1,3-diene (PubChem CID 154165115) has the molecular formula C7H8N6 and a molecular weight of 176.18 g/mol. Its IUPAC name is 5,5-diazido-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-diazido-2-methylcyclohexa-1,3-diene
PubChem CID154165115
Molecular FormulaC7H8N6
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name5,5-diazido-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(N=[N+]=[N-])(N=[N+]=[N-])C=C1
InChIInChI=1S/C7H8N6/c1-6-2-4-7(5-3-6,10-12-8)11-13-9/h2-4H,5H2,1H3
InChIKeyIRZWRCTWPPUIFZ-UHFFFAOYSA-N
XLogP3.21
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,5-diazido-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5,5-diazido-2-methylcyclohexa-1,3-diene (CID 154165115) is 5,5-diazido-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-diazido-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-diazido-2-methylcyclohexa-1,3-diene is CC1=CCC(N=[N+]=[N-])(N=[N+]=[N-])C=C1.
What is the InChIKey of 5,5-diazido-2-methylcyclohexa-1,3-diene?
The InChIKey is IRZWRCTWPPUIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6/c1-6-2-4-7(5-3-6,10-12-8)11-13-9/h2-4H,5H2,1H3.
What are the key properties of 5,5-diazido-2-methylcyclohexa-1,3-diene?
5,5-diazido-2-methylcyclohexa-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diazido-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 154165115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).