4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C9H9N5O — CID 136814334

IUPAC4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1nc2c3cc[nH]c3n(C)c(=O)n2n1
InChIInChI=1S/C9H9N5O/c1-5-11-8-6-3-4-10-7(6)13(2)9(15)14(8)12-5/h3-4,10H,1-2H3
InChIKeyRRXQGKRRMBILEM-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.22
Rot. Bonds

About 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 136814334) has the molecular formula C9H9N5O and a molecular weight of 203.20 g/mol. Its IUPAC name is 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID136814334
Molecular FormulaC9H9N5O
Molecular Weight203.20 g/mol
Exact Mass203.08
IUPAC Name4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCc1nc2c3cc[nH]c3n(C)c(=O)n2n1
InChIInChI=1S/C9H9N5O/c1-5-11-8-6-3-4-10-7(6)13(2)9(15)14(8)12-5/h3-4,10H,1-2H3
InChIKeyRRXQGKRRMBILEM-UHFFFAOYSA-N
XLogP0.22
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 136814334) is 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is Cc1nc2c3cc[nH]c3n(C)c(=O)n2n1.
What is the InChIKey of 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is RRXQGKRRMBILEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c1-5-11-8-6-3-4-10-7(6)13(2)9(15)14(8)12-5/h3-4,10H,1-2H3.
What are the key properties of 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 203.20 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 136814334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).