5-(azidomethylidene)-6-methylcyclohexa-1,3-diene

C8H9N3 — CID 141360900

IUPAC5-(azidomethylidene)-6-methylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1=CN=[N+]=[N-]
InChIInChI=1S/C8H9N3/c1-7-4-2-3-5-8(7)6-10-11-9/h2-7H,1H3
InChIKeyNHLIJTJAKMXLEX-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.94
Rot. Bonds1

About 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene

5-(azidomethylidene)-6-methylcyclohexa-1,3-diene (PubChem CID 141360900) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(azidomethylidene)-6-methylcyclohexa-1,3-diene
PubChem CID141360900
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name5-(azidomethylidene)-6-methylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1=CN=[N+]=[N-]
InChIInChI=1S/C8H9N3/c1-7-4-2-3-5-8(7)6-10-11-9/h2-7H,1H3
InChIKeyNHLIJTJAKMXLEX-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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)-6-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene (CID 141360900) is 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene is CC1C=CC=CC1=CN=[N+]=[N-].
What is the InChIKey of 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene?
The InChIKey is NHLIJTJAKMXLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-7-4-2-3-5-8(7)6-10-11-9/h2-7H,1H3.
What are the key properties of 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene?
5-(azidomethylidene)-6-methylcyclohexa-1,3-diene has a molecular weight of 147.18 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethylidene)-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 141360900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).