5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C8H7N5O2 — CID 10632039

IUPAC5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCN1Cc2c(nc3nc[nH]n3c2=O)C1=O
InChIInChI=1S/C8H7N5O2/c1-12-2-4-5(7(12)15)11-8-9-3-10-13(8)6(4)14/h3H,2H2,1H3,(H,9,10,11)
InChIKeyJCLXVPCRYYFNAN-UHFFFAOYSA-N
MW205.18 g/mol
LogP-1.00
Rot. Bonds

About 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 10632039) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID10632039
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCN1Cc2c(nc3nc[nH]n3c2=O)C1=O
InChIInChI=1S/C8H7N5O2/c1-12-2-4-5(7(12)15)11-8-9-3-10-13(8)6(4)14/h3H,2H2,1H3,(H,9,10,11)
InChIKeyJCLXVPCRYYFNAN-UHFFFAOYSA-N
XLogP-1.00
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 10632039) is 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CN1Cc2c(nc3nc[nH]n3c2=O)C1=O.
What is the InChIKey of 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is JCLXVPCRYYFNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c1-12-2-4-5(7(12)15)11-8-9-3-10-13(8)6(4)14/h3H,2H2,1H3,(H,9,10,11).
What are the key properties of 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 205.18 g/mol, XLogP of -1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 10632039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).