4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one

C9H7N4O+ — CID 136612285

IUPAC4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
SMILESO=c1[nH]cnc2[nH]c3cc[nH+]cc3c12
InChIInChI=1S/C9H6N4O/c14-9-7-5-3-10-2-1-6(5)13-8(7)11-4-12-9/h1-4H,(H2,11,12,13,14)/p+1
InChIKeyBAJXYDLTYSCAOF-UHFFFAOYSA-O
MW187.18 g/mol
LogP0.22
Rot. Bonds

About 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one

4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one (PubChem CID 136612285) has the molecular formula C9H7N4O+ and a molecular weight of 187.18 g/mol. Its IUPAC name is 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one.

Molecular Properties

Compound Name4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
PubChem CID136612285
Molecular FormulaC9H7N4O+
Molecular Weight187.18 g/mol
Exact Mass187.06
IUPAC Name4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
SMILESO=c1[nH]cnc2[nH]c3cc[nH+]cc3c12
InChIInChI=1S/C9H6N4O/c14-9-7-5-3-10-2-1-6(5)13-8(7)11-4-12-9/h1-4H,(H2,11,12,13,14)/p+1
InChIKeyBAJXYDLTYSCAOF-UHFFFAOYSA-O
XLogP0.22
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
The IUPAC name of 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one (CID 136612285) is 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one.
What is the SMILES notation for 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
The canonical SMILES for 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one is O=c1[nH]cnc2[nH]c3cc[nH+]cc3c12.
What is the InChIKey of 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
The InChIKey is BAJXYDLTYSCAOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6N4O/c14-9-7-5-3-10-2-1-6(5)13-8(7)11-4-12-9/h1-4H,(H2,11,12,13,14)/p+1.
What are the key properties of 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?
4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one has a molecular weight of 187.18 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-triaza-12-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one is sourced from PubChem (CID 136612285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).