(1-oxidoquinolin-1-ium-2-yl) benzoate

C16H11NO3 — CID 102430980

IUPAC(1-oxidoquinolin-1-ium-2-yl) benzoate
SMILESO=C(Oc1ccc2ccccc2[n+]1[O-])c1ccccc1
InChIInChI=1S/C16H11NO3/c18-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)17(15)19/h1-11H
InChIKeyKOBSEWXRNURKEV-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.69
Rot. Bonds2

About (1-oxidoquinolin-1-ium-2-yl) benzoate

(1-oxidoquinolin-1-ium-2-yl) benzoate (PubChem CID 102430980) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is (1-oxidoquinolin-1-ium-2-yl) benzoate.

Molecular Properties

Compound Name(1-oxidoquinolin-1-ium-2-yl) benzoate
PubChem CID102430980
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name(1-oxidoquinolin-1-ium-2-yl) benzoate
SMILESO=C(Oc1ccc2ccccc2[n+]1[O-])c1ccccc1
InChIInChI=1S/C16H11NO3/c18-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)17(15)19/h1-11H
InChIKeyKOBSEWXRNURKEV-UHFFFAOYSA-N
XLogP2.69
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

azanium benzenecarboperoxoate
CID 141076857
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
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[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
chloro acetate;chloro benzoate
CID 68991315
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
CID 70139665
CID 70139665
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596
benzoyl benzenecarboperoxoate;hydron
CID 20524010
(1-methylpyridin-1-ium-4-yl) benzoate
CID 10042923
(2,4,6-tribromophenyl) benzoate
CID 13070430

Frequently Asked Questions

What is the IUPAC name of (1-oxidoquinolin-1-ium-2-yl) benzoate?
The IUPAC name of (1-oxidoquinolin-1-ium-2-yl) benzoate (CID 102430980) is (1-oxidoquinolin-1-ium-2-yl) benzoate.
What is the SMILES notation for (1-oxidoquinolin-1-ium-2-yl) benzoate?
The canonical SMILES for (1-oxidoquinolin-1-ium-2-yl) benzoate is O=C(Oc1ccc2ccccc2[n+]1[O-])c1ccccc1.
What is the InChIKey of (1-oxidoquinolin-1-ium-2-yl) benzoate?
The InChIKey is KOBSEWXRNURKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)17(15)19/h1-11H.
What are the key properties of (1-oxidoquinolin-1-ium-2-yl) benzoate?
(1-oxidoquinolin-1-ium-2-yl) benzoate has a molecular weight of 265.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidoquinolin-1-ium-2-yl) benzoate is sourced from PubChem (CID 102430980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).