3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid

C8H7N2O3+ — CID 123412717

IUPAC3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid
SMILESO=C(O)C1C=Cc2cc1[nH]c(=O)[nH+]2
InChIInChI=1S/C8H6N2O3/c11-7(12)5-2-1-4-3-6(5)10-8(13)9-4/h1-3,5H,(H,11,12)(H,9,10,13)/p+1
InChIKeyCLBDEPSQJLNHAG-UHFFFAOYSA-O
MW179.16 g/mol
LogP-0.62
Rot. Bonds1

About 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid

3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid (PubChem CID 123412717) has the molecular formula C8H7N2O3+ and a molecular weight of 179.16 g/mol. Its IUPAC name is 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid
PubChem CID123412717
Molecular FormulaC8H7N2O3+
Molecular Weight179.16 g/mol
Exact Mass179.05
IUPAC Name3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid
SMILESO=C(O)C1C=Cc2cc1[nH]c(=O)[nH+]2
InChIInChI=1S/C8H6N2O3/c11-7(12)5-2-1-4-3-6(5)10-8(13)9-4/h1-3,5H,(H,11,12)(H,9,10,13)/p+1
InChIKeyCLBDEPSQJLNHAG-UHFFFAOYSA-O
XLogP-0.62
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid?
The IUPAC name of 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid (CID 123412717) is 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid.
What is the SMILES notation for 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid?
The canonical SMILES for 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid is O=C(O)C1C=Cc2cc1[nH]c(=O)[nH+]2.
What is the InChIKey of 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid?
The InChIKey is CLBDEPSQJLNHAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6N2O3/c11-7(12)5-2-1-4-3-6(5)10-8(13)9-4/h1-3,5H,(H,11,12)(H,9,10,13)/p+1.
What are the key properties of 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid?
3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid has a molecular weight of 179.16 g/mol, XLogP of -0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-aza-2-azoniabicyclo[3.3.1]nona-1,5(9),7-triene-6-carboxylic acid is sourced from PubChem (CID 123412717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).