11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C8H6N6O — CID 16763569

IUPAC11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESNn1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C8H6N6O/c9-13-2-1-6-5(7(13)15)3-10-8-11-4-12-14(6)8/h1-4H,9H2
InChIKeyMEHDQBLHAUPFMM-UHFFFAOYSA-N
MW202.18 g/mol
LogP-0.85
Rot. Bonds

About 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16763569) has the molecular formula C8H6N6O and a molecular weight of 202.18 g/mol. Its IUPAC name is 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16763569
Molecular FormulaC8H6N6O
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESNn1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C8H6N6O/c9-13-2-1-6-5(7(13)15)3-10-8-11-4-12-14(6)8/h1-4H,9H2
InChIKeyMEHDQBLHAUPFMM-UHFFFAOYSA-N
XLogP-0.85
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16763569) is 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Nn1ccc2c(cnc3ncnn32)c1=O.
What is the InChIKey of 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is MEHDQBLHAUPFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O/c9-13-2-1-6-5(7(13)15)3-10-8-11-4-12-14(6)8/h1-4H,9H2.
What are the key properties of 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 202.18 g/mol, XLogP of -0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16763569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).