2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione

C22H11NO4 — CID 2749493

IUPAC2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C3=[N+]([O-])c4ccccc4C3=O)ccc21
InChIInChI=1S/C22H11NO4/c24-20-13-5-1-2-6-14(13)21(25)17-11-12(9-10-15(17)20)19-22(26)16-7-3-4-8-18(16)23(19)27/h1-11H
InChIKeyUNSAEIUDSAXQJP-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.29
Rot. Bonds1

About 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione

2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione (PubChem CID 2749493) has the molecular formula C22H11NO4 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione
PubChem CID2749493
Molecular FormulaC22H11NO4
Molecular Weight353.33 g/mol
Exact Mass353.07
IUPAC Name2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C3=[N+]([O-])c4ccccc4C3=O)ccc21
InChIInChI=1S/C22H11NO4/c24-20-13-5-1-2-6-14(13)21(25)17-11-12(9-10-15(17)20)19-22(26)16-7-3-4-8-18(16)23(19)27/h1-11H
InChIKeyUNSAEIUDSAXQJP-UHFFFAOYSA-N
XLogP3.29
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione?
The IUPAC name of 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione (CID 2749493) is 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione?
The canonical SMILES for 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(C3=[N+]([O-])c4ccccc4C3=O)ccc21.
What is the InChIKey of 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione?
The InChIKey is UNSAEIUDSAXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11NO4/c24-20-13-5-1-2-6-14(13)21(25)17-11-12(9-10-15(17)20)19-22(26)16-7-3-4-8-18(16)23(19)27/h1-11H.
What are the key properties of 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione?
2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione has a molecular weight of 353.33 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 2749493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).