10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione

C6H4N8O2 — CID 564848

IUPAC10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione
SMILESCn1c(=O)[nH]c(=O)c2nn3nnnc3nc21
InChIInChI=1S/C6H4N8O2/c1-13-3-2(4(15)8-6(13)16)10-14-5(7-3)9-11-12-14/h1H3,(H,8,15,16)
InChIKeyPAVGERZXHXQHRZ-UHFFFAOYSA-N
MW220.15 g/mol
LogP-2.55
Rot. Bonds

About 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione

10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione (PubChem CID 564848) has the molecular formula C6H4N8O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione.

Molecular Properties

Compound Name10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione
PubChem CID564848
Molecular FormulaC6H4N8O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione
SMILESCn1c(=O)[nH]c(=O)c2nn3nnnc3nc21
InChIInChI=1S/C6H4N8O2/c1-13-3-2(4(15)8-6(13)16)10-14-5(7-3)9-11-12-14/h1H3,(H,8,15,16)
InChIKeyPAVGERZXHXQHRZ-UHFFFAOYSA-N
XLogP-2.55
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione with MolForge

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Related Compounds

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CID 163626605
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CID 3103863
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
CID 115925707
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
6-amino-7H-tetrazolo[5,1-f][1,2,4]triazin-8-one
CID 135697271
1-methyl-7-phenylfuro[3,2-g]pteridine-2,4-dione
CID 162395729
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947
3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
CID 169487336
8-[ethyl-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-3,7-dimethylpurine-2,6-dione
CID 134711310

Frequently Asked Questions

What is the IUPAC name of 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione?
The IUPAC name of 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione (CID 564848) is 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione.
What is the SMILES notation for 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione?
The canonical SMILES for 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione is Cn1c(=O)[nH]c(=O)c2nn3nnnc3nc21.
What is the InChIKey of 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione?
The InChIKey is PAVGERZXHXQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N8O2/c1-13-3-2(4(15)8-6(13)16)10-14-5(7-3)9-11-12-14/h1H3,(H,8,15,16).
What are the key properties of 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione?
10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione has a molecular weight of 220.15 g/mol, XLogP of -2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2,3,4,5,6,8,10,12-octazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-11,13-dione is sourced from PubChem (CID 564848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).