3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid

C11H8NO3+ — CID 18721310

IUPAC3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid
SMILESO=C(O)c1ccc2ccc[n+]3c2c1OC3
InChIInChI=1S/C11H7NO3/c13-11(14)8-4-3-7-2-1-5-12-6-15-10(8)9(7)12/h1-5H,6H2/p+1
InChIKeyRBFXBNUAOGMQMX-UHFFFAOYSA-O
MW202.19 g/mol
LogP1.18
Rot. Bonds1

About 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid

3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid (PubChem CID 18721310) has the molecular formula C11H8NO3+ and a molecular weight of 202.19 g/mol. Its IUPAC name is 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid
PubChem CID18721310
Molecular FormulaC11H8NO3+
Molecular Weight202.19 g/mol
Exact Mass202.05
IUPAC Name3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid
SMILESO=C(O)c1ccc2ccc[n+]3c2c1OC3
InChIInChI=1S/C11H7NO3/c13-11(14)8-4-3-7-2-1-5-12-6-15-10(8)9(7)12/h1-5H,6H2/p+1
InChIKeyRBFXBNUAOGMQMX-UHFFFAOYSA-O
XLogP1.18
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 162026487
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naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
bis(1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid);bis(1,4-dioxane)
CID 139146760
naphthalene;phthalic acid
CID 158069637
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
1,8-diformylnaphthalene-2-carboxylic acid
CID 87507167
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
1-ethylnaphthalene-2-carboxylic acid
CID 22762218

Frequently Asked Questions

What is the IUPAC name of 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid?
The IUPAC name of 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid (CID 18721310) is 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid.
What is the SMILES notation for 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid?
The canonical SMILES for 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid is O=C(O)c1ccc2ccc[n+]3c2c1OC3.
What is the InChIKey of 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid?
The InChIKey is RBFXBNUAOGMQMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H7NO3/c13-11(14)8-4-3-7-2-1-5-12-6-15-10(8)9(7)12/h1-5H,6H2/p+1.
What are the key properties of 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid?
3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid has a molecular weight of 202.19 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5-carboxylic acid is sourced from PubChem (CID 18721310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).