quinoline-6,7-dione

C9H5NO2 — CID 22371656

IUPACquinoline-6,7-dione
SMILESO=C1C=c2cccnc2=CC1=O
InChIInChI=1S/C9H5NO2/c11-8-4-6-2-1-3-10-7(6)5-9(8)12/h1-5H
InChIKeyXBBHFYPOVGKQTR-UHFFFAOYSA-N
MW159.14 g/mol
LogP-1.21
Rot. Bonds

About quinoline-6,7-dione

quinoline-6,7-dione (PubChem CID 22371656) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is quinoline-6,7-dione.

Molecular Properties

Compound Namequinoline-6,7-dione
PubChem CID22371656
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Namequinoline-6,7-dione
SMILESO=C1C=c2cccnc2=CC1=O
InChIInChI=1S/C9H5NO2/c11-8-4-6-2-1-3-10-7(6)5-9(8)12/h1-5H
InChIKeyXBBHFYPOVGKQTR-UHFFFAOYSA-N
XLogP-1.21
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of quinoline-6,7-dione?
The IUPAC name of quinoline-6,7-dione (CID 22371656) is quinoline-6,7-dione.
What is the SMILES notation for quinoline-6,7-dione?
The canonical SMILES for quinoline-6,7-dione is O=C1C=c2cccnc2=CC1=O.
What is the InChIKey of quinoline-6,7-dione?
The InChIKey is XBBHFYPOVGKQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c11-8-4-6-2-1-3-10-7(6)5-9(8)12/h1-5H.
What are the key properties of quinoline-6,7-dione?
quinoline-6,7-dione has a molecular weight of 159.14 g/mol, XLogP of -1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline-6,7-dione is sourced from PubChem (CID 22371656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).