4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid

C15H10N2O4 — CID 53318028

IUPAC4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C\c2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C15H10N2O4/c18-15(19)12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)17(20)21-16-13/h1-9H,(H,18,19)/b2-1-
InChIKeyLXUAJCOYVLFPLE-UPHRSURJSA-N
MW282.26 g/mol
LogP2.33
Rot. Bonds3

About 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid

4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid (PubChem CID 53318028) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid
PubChem CID53318028
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C\c2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C15H10N2O4/c18-15(19)12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)17(20)21-16-13/h1-9H,(H,18,19)/b2-1-
InChIKeyLXUAJCOYVLFPLE-UPHRSURJSA-N
XLogP2.33
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid (CID 53318028) is 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C\c2ccc3no[n+]([O-])c3c2)cc1.
What is the InChIKey of 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid?
The InChIKey is LXUAJCOYVLFPLE-UPHRSURJSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-15(19)12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)17(20)21-16-13/h1-9H,(H,18,19)/b2-1-.
What are the key properties of 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid?
4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid has a molecular weight of 282.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethenyl]benzoic acid is sourced from PubChem (CID 53318028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).