2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one

C14H8N2O4 — CID 10015845

IUPAC2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2cccc([N+](=O)[O-])c2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C14H8N2O4/c17-14-11-6-1-2-7-12(11)15(18)13(14)9-4-3-5-10(8-9)16(19)20/h1-8H
InChIKeyOLYOLAICTAQJQF-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.42
Rot. Bonds2

About 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one

2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 10015845) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one
PubChem CID10015845
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2cccc([N+](=O)[O-])c2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C14H8N2O4/c17-14-11-6-1-2-7-12(11)15(18)13(14)9-4-3-5-10(8-9)16(19)20/h1-8H
InChIKeyOLYOLAICTAQJQF-UHFFFAOYSA-N
XLogP2.42
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrophenyl)naphthalene-1,4-dione
CID 125480138
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
formic acid;1-nitro-3-phenylbenzene
CID 158057338
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
2-fluoro-3-(3-nitrophenyl)pyridine
CID 125425503
CID 66849213
CID 66849213
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
1-(3-nitrophenyl)-9H-fluorene
CID 150413743
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
iodo hydrogen sulfate;1-nitro-3-phenylbenzene
CID 174702037
methyl 2-(3-nitrophenyl)benzoate
CID 11708670

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one (CID 10015845) is 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one is O=C1C(c2cccc([N+](=O)[O-])c2)=[N+]([O-])c2ccccc21.
What is the InChIKey of 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is OLYOLAICTAQJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-14-11-6-1-2-7-12(11)15(18)13(14)9-4-3-5-10(8-9)16(19)20/h1-8H.
What are the key properties of 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one?
2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 268.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 10015845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).