5-(azidomethylidene)-2-methylcyclohexa-1,3-diene

C8H9N3 — CID 141360902

IUPAC5-(azidomethylidene)-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(=CN=[N+]=[N-])C=C1
InChIInChI=1S/C8H9N3/c1-7-2-4-8(5-3-7)6-10-11-9/h2-4,6H,5H2,1H3
InChIKeyZGKOYLZQRJDSTQ-UHFFFAOYSA-N
MW147.18 g/mol
LogP3.09
Rot. Bonds1

About 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene

5-(azidomethylidene)-2-methylcyclohexa-1,3-diene (PubChem CID 141360902) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(azidomethylidene)-2-methylcyclohexa-1,3-diene
PubChem CID141360902
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name5-(azidomethylidene)-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(=CN=[N+]=[N-])C=C1
InChIInChI=1S/C8H9N3/c1-7-2-4-8(5-3-7)6-10-11-9/h2-4,6H,5H2,1H3
InChIKeyZGKOYLZQRJDSTQ-UHFFFAOYSA-N
XLogP3.09
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 53.09
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-(azidomethylidene)-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene (CID 141360902) is 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene is CC1=CCC(=CN=[N+]=[N-])C=C1.
What is the InChIKey of 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene?
The InChIKey is ZGKOYLZQRJDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-7-2-4-8(5-3-7)6-10-11-9/h2-4,6H,5H2,1H3.
What are the key properties of 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene?
5-(azidomethylidene)-2-methylcyclohexa-1,3-diene has a molecular weight of 147.18 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethylidene)-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 141360902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).