4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene

C6H6N8 — CID 171344439

IUPAC4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene
SMILESCc1nn(C)c2nn3nnnc3nc12
InChIInChI=1S/C6H6N8/c1-3-4-5(13(2)9-3)10-14-6(7-4)8-11-12-14/h1-2H3
InChIKeyOCOREXHLBFVEMC-UHFFFAOYSA-N
MW190.17 g/mol
LogP-0.89
Rot. Bonds

About 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene

4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene (PubChem CID 171344439) has the molecular formula C6H6N8 and a molecular weight of 190.17 g/mol. Its IUPAC name is 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene.

Molecular Properties

Compound Name4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene
PubChem CID171344439
Molecular FormulaC6H6N8
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene
SMILESCc1nn(C)c2nn3nnnc3nc12
InChIInChI=1S/C6H6N8/c1-3-4-5(13(2)9-3)10-14-6(7-4)8-11-12-14/h1-2H3
InChIKeyOCOREXHLBFVEMC-UHFFFAOYSA-N
XLogP-0.89
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene with MolForge

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Related Compounds

1,3-Dimethyl-5-(methylsulfonyl)-1H-pyrazolo[4,3-e][1,2,4]triazine
CID 50741845
7-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 6418165
3,7-dimethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 12372494
1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-
CID 83681276
1,3,5-Trimethyl-1h-pyrazolo[4,3-e][1,2,4]triazine
CID 129709559
2-Fluoro-9-(6-methylpurin-9-yl)purin-6-amine
CID 90985980
4-Methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
CID 167173270
10-Methyl-3,5,6,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 86177077
1,3-Dimethyl pyrazolo[4,3-e][1,2,4]triazine
CID 101436265
8-Butyl-5-methyl-1,2,4-tri-azolo[5,1-b]purine
CID 129874087
5-Azido-2,3-dimethylpyrazolo[4,3-e][1,2,4]triazine
CID 129985269
1,3-Dimethyl-5-(methylthio)-1H-pyrazolo[4,3-e][1,2,4]triazine
CID 12094329

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene?
The IUPAC name of 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene (CID 171344439) is 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene.
What is the SMILES notation for 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene?
The canonical SMILES for 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene is Cc1nn(C)c2nn3nnnc3nc12.
What is the InChIKey of 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene?
The InChIKey is OCOREXHLBFVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N8/c1-3-4-5(13(2)9-3)10-14-6(7-4)8-11-12-14/h1-2H3.
What are the key properties of 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene?
4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene has a molecular weight of 190.17 g/mol, XLogP of -0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene is sourced from PubChem (CID 171344439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).