11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

C10H10N4O2 — CID 68866238

IUPAC11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
SMILESCN1CCn2c(cc3c(=O)[nH]ncc32)C1=O
InChIInChI=1S/C10H10N4O2/c1-13-2-3-14-7(10(13)16)4-6-8(14)5-11-12-9(6)15/h4-5H,2-3H2,1H3,(H,12,15)
InChIKeyUBTXXYIILOBDNH-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.19
Rot. Bonds

About 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione (PubChem CID 68866238) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione.

Molecular Properties

Compound Name11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
PubChem CID68866238
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
SMILESCN1CCn2c(cc3c(=O)[nH]ncc32)C1=O
InChIInChI=1S/C10H10N4O2/c1-13-2-3-14-7(10(13)16)4-6-8(14)5-11-12-9(6)15/h4-5H,2-3H2,1H3,(H,12,15)
InChIKeyUBTXXYIILOBDNH-UHFFFAOYSA-N
XLogP-0.19
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The IUPAC name of 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione (CID 68866238) is 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione.
What is the SMILES notation for 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The canonical SMILES for 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione is CN1CCn2c(cc3c(=O)[nH]ncc32)C1=O.
What is the InChIKey of 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
The InChIKey is UBTXXYIILOBDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-13-2-3-14-7(10(13)16)4-6-8(14)5-11-12-9(6)15/h4-5H,2-3H2,1H3,(H,12,15).
What are the key properties of 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione?
11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione has a molecular weight of 218.22 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione is sourced from PubChem (CID 68866238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).