quinoline-2,3-dione

C9H5NO2 — CID 22262493

IUPACquinoline-2,3-dione
SMILESO=C1C=c2ccccc2=NC1=O
InChIInChI=1S/C9H5NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5H
InChIKeyADXCEOBGDCQCKM-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.80
Rot. Bonds

About quinoline-2,3-dione

quinoline-2,3-dione (PubChem CID 22262493) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is quinoline-2,3-dione.

Molecular Properties

Compound Namequinoline-2,3-dione
PubChem CID22262493
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Namequinoline-2,3-dione
SMILESO=C1C=c2ccccc2=NC1=O
InChIInChI=1S/C9H5NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5H
InChIKeyADXCEOBGDCQCKM-UHFFFAOYSA-N
XLogP-0.80
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinoline-2,3-dione?
The IUPAC name of quinoline-2,3-dione (CID 22262493) is quinoline-2,3-dione.
What is the SMILES notation for quinoline-2,3-dione?
The canonical SMILES for quinoline-2,3-dione is O=C1C=c2ccccc2=NC1=O.
What is the InChIKey of quinoline-2,3-dione?
The InChIKey is ADXCEOBGDCQCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5H.
What are the key properties of quinoline-2,3-dione?
quinoline-2,3-dione has a molecular weight of 159.14 g/mol, XLogP of -0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline-2,3-dione is sourced from PubChem (CID 22262493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).