7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

C8H6N8 — CID 14449855

IUPAC7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCn1ncc2c(N=[N+]=[N-])nn3ccnc3c21
InChIInChI=1S/C8H6N8/c1-15-6-5(4-11-15)7(12-14-9)13-16-3-2-10-8(6)16/h2-4H,1H3
InChIKeyZGDJZEZODOFFMT-UHFFFAOYSA-N
MW214.19 g/mol
LogP1.56
Rot. Bonds1

About 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (PubChem CID 14449855) has the molecular formula C8H6N8 and a molecular weight of 214.19 g/mol. Its IUPAC name is 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.

Molecular Properties

Compound Name7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
PubChem CID14449855
Molecular FormulaC8H6N8
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCn1ncc2c(N=[N+]=[N-])nn3ccnc3c21
InChIInChI=1S/C8H6N8/c1-15-6-5(4-11-15)7(12-14-9)13-16-3-2-10-8(6)16/h2-4H,1H3
InChIKeyZGDJZEZODOFFMT-UHFFFAOYSA-N
XLogP1.56
TPSA96.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The IUPAC name of 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (CID 14449855) is 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.
What is the SMILES notation for 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The canonical SMILES for 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is Cn1ncc2c(N=[N+]=[N-])nn3ccnc3c21.
What is the InChIKey of 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The InChIKey is ZGDJZEZODOFFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N8/c1-15-6-5(4-11-15)7(12-14-9)13-16-3-2-10-8(6)16/h2-4H,1H3.
What are the key properties of 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene has a molecular weight of 214.19 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-3-methyl-3,4,8,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is sourced from PubChem (CID 14449855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).