1-nitroquinoline-2,4-dione

C9H6N2O4 — CID 172714245

IUPAC1-nitroquinoline-2,4-dione
SMILESO=C1CC(=O)N([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C9H6N2O4/c12-8-5-9(13)10(11(14)15)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyFQPBJPPSXBYNSB-UHFFFAOYSA-N
MW206.16 g/mol
LogP0.80
Rot. Bonds1

About 1-nitroquinoline-2,4-dione

1-nitroquinoline-2,4-dione (PubChem CID 172714245) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 1-nitroquinoline-2,4-dione.

Molecular Properties

Compound Name1-nitroquinoline-2,4-dione
PubChem CID172714245
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name1-nitroquinoline-2,4-dione
SMILESO=C1CC(=O)N([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C9H6N2O4/c12-8-5-9(13)10(11(14)15)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyFQPBJPPSXBYNSB-UHFFFAOYSA-N
XLogP0.80
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-nitroquinoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitrosoquinoline-2,4-dione
CID 173421671
1-[2-(2-nitrophenyl)phenyl]-3H-indol-2-one
CID 142397302
1'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
CID 140882905
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
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
5-methyl-6,11-dihydrobenzo[c][1]benzazocin-12-one
CID 56958885
ethane;5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
CID 143893495
1-(4-oxo-2,3-dihydroquinolin-1-yl)-2,3-dihydroquinolin-4-one
CID 66967300
1-methyl-2H-indol-3-one
CID 10125067
cobalt;bis(naphthalene-1,2,4-trione)
CID 70554472

Frequently Asked Questions

What is the IUPAC name of 1-nitroquinoline-2,4-dione?
The IUPAC name of 1-nitroquinoline-2,4-dione (CID 172714245) is 1-nitroquinoline-2,4-dione.
What is the SMILES notation for 1-nitroquinoline-2,4-dione?
The canonical SMILES for 1-nitroquinoline-2,4-dione is O=C1CC(=O)N([N+](=O)[O-])c2ccccc21.
What is the InChIKey of 1-nitroquinoline-2,4-dione?
The InChIKey is FQPBJPPSXBYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-8-5-9(13)10(11(14)15)7-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of 1-nitroquinoline-2,4-dione?
1-nitroquinoline-2,4-dione has a molecular weight of 206.16 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroquinoline-2,4-dione is sourced from PubChem (CID 172714245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).