8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one

C9H8N6O — CID 135629518

IUPAC8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one
SMILESCc1nc2ncnn2c2c1C(=O)NNC=C2
InChIInChI=1S/C9H8N6O/c1-5-7-6(2-3-11-14-8(7)16)15-9(13-5)10-4-12-15/h2-4,11H,1H3,(H,14,16)
InChIKeyAAUVLWDKUMERKE-UHFFFAOYSA-N
MW216.20 g/mol
LogP-0.35
Rot. Bonds

About 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one

8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one (PubChem CID 135629518) has the molecular formula C9H8N6O and a molecular weight of 216.20 g/mol. Its IUPAC name is 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one.

Molecular Properties

Compound Name8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one
PubChem CID135629518
Molecular FormulaC9H8N6O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one
SMILESCc1nc2ncnn2c2c1C(=O)NNC=C2
InChIInChI=1S/C9H8N6O/c1-5-7-6(2-3-11-14-8(7)16)15-9(13-5)10-4-12-15/h2-4,11H,1H3,(H,14,16)
InChIKeyAAUVLWDKUMERKE-UHFFFAOYSA-N
XLogP-0.35
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one?
The IUPAC name of 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one (CID 135629518) is 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one.
What is the SMILES notation for 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one?
The canonical SMILES for 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one is Cc1nc2ncnn2c2c1C(=O)NNC=C2.
What is the InChIKey of 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one?
The InChIKey is AAUVLWDKUMERKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O/c1-5-7-6(2-3-11-14-8(7)16)15-9(13-5)10-4-12-15/h2-4,11H,1H3,(H,14,16).
What are the key properties of 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one?
8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one has a molecular weight of 216.20 g/mol, XLogP of -0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,3,5,7,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7,13-pentaen-10-one is sourced from PubChem (CID 135629518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).