8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one

C7H6N3O+ — CID 163941173

IUPAC8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one
SMILESO=c1[nH]c2c([nH]1)=CC=[N+]=CC=2
InChIInChI=1S/C7H5N3O/c11-7-9-5-1-3-8-4-2-6(5)10-7/h1-4H,(H,8,9,10,11)/p+1
InChIKeyHXTOOGBKTUZXMW-UHFFFAOYSA-O
MW148.14 g/mol
LogP-2.51
Rot. Bonds

About 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one

8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one (PubChem CID 163941173) has the molecular formula C7H6N3O+ and a molecular weight of 148.14 g/mol. Its IUPAC name is 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one.

Molecular Properties

Compound Name8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one
PubChem CID163941173
Molecular FormulaC7H6N3O+
Molecular Weight148.14 g/mol
Exact Mass148.05
IUPAC Name8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one
SMILESO=c1[nH]c2c([nH]1)=CC=[N+]=CC=2
InChIInChI=1S/C7H5N3O/c11-7-9-5-1-3-8-4-2-6(5)10-7/h1-4H,(H,8,9,10,11)/p+1
InChIKeyHXTOOGBKTUZXMW-UHFFFAOYSA-O
XLogP-2.51
TPSA62.75 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one?
The IUPAC name of 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one (CID 163941173) is 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one.
What is the SMILES notation for 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one?
The canonical SMILES for 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one is O=c1[nH]c2c([nH]1)=CC=[N+]=CC=2.
What is the InChIKey of 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one?
The InChIKey is HXTOOGBKTUZXMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5N3O/c11-7-9-5-1-3-8-4-2-6(5)10-7/h1-4H,(H,8,9,10,11)/p+1.
What are the key properties of 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one?
8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one has a molecular weight of 148.14 g/mol, XLogP of -2.51, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-diaza-4-azoniabicyclo[5.3.0]deca-1,3,4,6-tetraen-9-one is sourced from PubChem (CID 163941173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).