1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione

C10H10N4O2 — CID 170093545

IUPAC1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione
SMILESCC12CCC(=O)Nc3ncnc(c31)NC2=O
InChIInChI=1S/C10H10N4O2/c1-10-3-2-5(15)13-7-6(10)8(12-4-11-7)14-9(10)16/h4H,2-3H2,1H3,(H2,11,12,13,14,15,16)
InChIKeyKNRNMGXQHOWXCH-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.42
Rot. Bonds

About 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione

1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione (PubChem CID 170093545) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione.

Molecular Properties

Compound Name1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione
PubChem CID170093545
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione
SMILESCC12CCC(=O)Nc3ncnc(c31)NC2=O
InChIInChI=1S/C10H10N4O2/c1-10-3-2-5(15)13-7-6(10)8(12-4-11-7)14-9(10)16/h4H,2-3H2,1H3,(H2,11,12,13,14,15,16)
InChIKeyKNRNMGXQHOWXCH-UHFFFAOYSA-N
XLogP0.42
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione?
The IUPAC name of 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione (CID 170093545) is 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione.
What is the SMILES notation for 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione?
The canonical SMILES for 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione is CC12CCC(=O)Nc3ncnc(c31)NC2=O.
What is the InChIKey of 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione?
The InChIKey is KNRNMGXQHOWXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-10-3-2-5(15)13-7-6(10)8(12-4-11-7)14-9(10)16/h4H,2-3H2,1H3,(H2,11,12,13,14,15,16).
What are the key properties of 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione?
1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione has a molecular weight of 218.22 g/mol, XLogP of 0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,10-dione is sourced from PubChem (CID 170093545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).