1H-quinoline-2,3,4-trione;hydrate

C9H7NO4 — CID 91665944

IUPAC1H-quinoline-2,3,4-trione;hydrate
SMILESO.O=C1Nc2ccccc2C(=O)C1=O
InChIInChI=1S/C9H5NO3.H2O/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12;/h1-4H,(H,10,13);1H2
InChIKeyLKGMGKHLJJTZJK-UHFFFAOYSA-N
MW193.16 g/mol
LogP-0.43
Rot. Bonds

About 1H-quinoline-2,3,4-trione;hydrate

1H-quinoline-2,3,4-trione;hydrate (PubChem CID 91665944) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 1H-quinoline-2,3,4-trione;hydrate.

Molecular Properties

Compound Name1H-quinoline-2,3,4-trione;hydrate
PubChem CID91665944
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name1H-quinoline-2,3,4-trione;hydrate
SMILESO.O=C1Nc2ccccc2C(=O)C1=O
InChIInChI=1S/C9H5NO3.H2O/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12;/h1-4H,(H,10,13);1H2
InChIKeyLKGMGKHLJJTZJK-UHFFFAOYSA-N
XLogP-0.43
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
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 1H-quinoline-2,3,4-trione;hydrate?
The IUPAC name of 1H-quinoline-2,3,4-trione;hydrate (CID 91665944) is 1H-quinoline-2,3,4-trione;hydrate.
What is the SMILES notation for 1H-quinoline-2,3,4-trione;hydrate?
The canonical SMILES for 1H-quinoline-2,3,4-trione;hydrate is O.O=C1Nc2ccccc2C(=O)C1=O.
What is the InChIKey of 1H-quinoline-2,3,4-trione;hydrate?
The InChIKey is LKGMGKHLJJTZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3.H2O/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12;/h1-4H,(H,10,13);1H2.
What are the key properties of 1H-quinoline-2,3,4-trione;hydrate?
1H-quinoline-2,3,4-trione;hydrate has a molecular weight of 193.16 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-quinoline-2,3,4-trione;hydrate is sourced from PubChem (CID 91665944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).