2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one

C14H7Cl2NO2 — CID 25230234

IUPAC2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)c(Cl)c2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C14H7Cl2NO2/c15-10-6-5-8(7-11(10)16)13-14(18)9-3-1-2-4-12(9)17(13)19/h1-7H
InChIKeyHWVJECPAIUGBNE-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.82
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one

2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 25230234) has the molecular formula C14H7Cl2NO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one
PubChem CID25230234
Molecular FormulaC14H7Cl2NO2
Molecular Weight292.12 g/mol
Exact Mass290.99
IUPAC Name2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)c(Cl)c2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C14H7Cl2NO2/c15-10-6-5-8(7-11(10)16)13-14(18)9-3-1-2-4-12(9)17(13)19/h1-7H
InChIKeyHWVJECPAIUGBNE-UHFFFAOYSA-N
XLogP3.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one (CID 25230234) is 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one is O=C1C(c2ccc(Cl)c(Cl)c2)=[N+]([O-])c2ccccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is HWVJECPAIUGBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO2/c15-10-6-5-8(7-11(10)16)13-14(18)9-3-1-2-4-12(9)17(13)19/h1-7H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one?
2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 292.12 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 25230234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).