4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione

C20H15NO3 — CID 162672971

IUPAC4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
SMILESCc1ccc(C2CC(=O)NC3=C2C(=O)C(=O)c2ccccc23)cc1
InChIInChI=1S/C20H15NO3/c1-11-6-8-12(9-7-11)15-10-16(22)21-18-13-4-2-3-5-14(13)19(23)20(24)17(15)18/h2-9,15H,10H2,1H3,(H,21,22)
InChIKeyVUYIZGCEMBAYAR-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.78
Rot. Bonds1

About 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione

4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione (PubChem CID 162672971) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione.

Molecular Properties

Compound Name4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
PubChem CID162672971
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
SMILESCc1ccc(C2CC(=O)NC3=C2C(=O)C(=O)c2ccccc23)cc1
InChIInChI=1S/C20H15NO3/c1-11-6-8-12(9-7-11)15-10-16(22)21-18-13-4-2-3-5-14(13)19(23)20(24)17(15)18/h2-9,15H,10H2,1H3,(H,21,22)
InChIKeyVUYIZGCEMBAYAR-UHFFFAOYSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The IUPAC name of 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione (CID 162672971) is 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione.
What is the SMILES notation for 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The canonical SMILES for 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione is Cc1ccc(C2CC(=O)NC3=C2C(=O)C(=O)c2ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The InChIKey is VUYIZGCEMBAYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-11-6-8-12(9-7-11)15-10-16(22)21-18-13-4-2-3-5-14(13)19(23)20(24)17(15)18/h2-9,15H,10H2,1H3,(H,21,22).
What are the key properties of 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione has a molecular weight of 317.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione is sourced from PubChem (CID 162672971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).