1-nitrosoquinoline-2,4-dione

C9H6N2O3 — CID 173421671

IUPAC1-nitrosoquinoline-2,4-dione
SMILESO=NN1C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C9H6N2O3/c12-8-5-9(13)11(10-14)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyGTSXYUGUTVOUOT-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.29
Rot. Bonds1

About 1-nitrosoquinoline-2,4-dione

1-nitrosoquinoline-2,4-dione (PubChem CID 173421671) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 1-nitrosoquinoline-2,4-dione.

Molecular Properties

Compound Name1-nitrosoquinoline-2,4-dione
PubChem CID173421671
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name1-nitrosoquinoline-2,4-dione
SMILESO=NN1C(=O)CC(=O)c2ccccc21
InChIInChI=1S/C9H6N2O3/c12-8-5-9(13)11(10-14)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyGTSXYUGUTVOUOT-UHFFFAOYSA-N
XLogP1.29
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

1-nitroquinoline-2,4-dione
CID 172714245
1-(4-oxo-2,3-dihydroquinolin-1-yl)-2,3-dihydroquinolin-4-one
CID 66967300
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
5-methyl-6,11-dihydrobenzo[c][1]benzazocin-12-one
CID 56958885
1-methyl-2H-indol-3-one
CID 10125067
(3E)-3-hydroxyiminoinden-1-one
CID 6418558
cobalt;bis(naphthalene-1,2,4-trione)
CID 70554472
1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione
CID 11369520
3,4-diiminonaphthalen-1-one
CID 57313844
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
11-iodo-7,8,9,10-tetrahydro-6H-benzo[b][1]benzazepin-5-one
CID 139448483
11-[amino(hydroxy)methyl]-6H-benzo[b][1]benzazepin-5-one
CID 129202957

Frequently Asked Questions

What is the IUPAC name of 1-nitrosoquinoline-2,4-dione?
The IUPAC name of 1-nitrosoquinoline-2,4-dione (CID 173421671) is 1-nitrosoquinoline-2,4-dione.
What is the SMILES notation for 1-nitrosoquinoline-2,4-dione?
The canonical SMILES for 1-nitrosoquinoline-2,4-dione is O=NN1C(=O)CC(=O)c2ccccc21.
What is the InChIKey of 1-nitrosoquinoline-2,4-dione?
The InChIKey is GTSXYUGUTVOUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-8-5-9(13)11(10-14)7-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of 1-nitrosoquinoline-2,4-dione?
1-nitrosoquinoline-2,4-dione has a molecular weight of 190.16 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrosoquinoline-2,4-dione is sourced from PubChem (CID 173421671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).