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

C19H13NO3 — CID 162671482

IUPAC4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
SMILESO=C1CC(c2ccccc2)C2=C(N1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H13NO3/c21-15-10-14(11-6-2-1-3-7-11)16-17(20-15)12-8-4-5-9-13(12)18(22)19(16)23/h1-9,14H,10H2,(H,20,21)
InChIKeyYMRUAERSLBZRKT-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.47
Rot. Bonds1

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

4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione (PubChem CID 162671482) has the molecular formula C19H13NO3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione.

Molecular Properties

Compound Name4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
PubChem CID162671482
Molecular FormulaC19H13NO3
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
SMILESO=C1CC(c2ccccc2)C2=C(N1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C19H13NO3/c21-15-10-14(11-6-2-1-3-7-11)16-17(20-15)12-8-4-5-9-13(12)18(22)19(16)23/h1-9,14H,10H2,(H,20,21)
InChIKeyYMRUAERSLBZRKT-UHFFFAOYSA-N
XLogP2.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.47
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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Related Compounds

(4S)-4-phenyl-3,4-dihydro-1H-benzo[g]quinoline-2,5,10-trione
CID 154720448
4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
CID 162672971
4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
CID 162662052
ethane;(3R)-3-phenylpyrrolidine-2,5-dione
CID 91585654
4,5-diphenyl-3,4-dihydro-1H-quinolin-2-one
CID 66827790
(4R,7S)-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 872442
3-phenylpyrrolidine-2,5-dione;pyrrole-2,5-dione
CID 161444852
(4R,7S)-7-(4-fluorophenyl)-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645073
(2S)-2-phenyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 704137
(7S)-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42559090
(7R)-3-(2-fluorophenyl)-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086255
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The IUPAC name of 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione (CID 162671482) is 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione.
What is the SMILES notation for 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The canonical SMILES for 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione is O=C1CC(c2ccccc2)C2=C(N1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The InChIKey is YMRUAERSLBZRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3/c21-15-10-14(11-6-2-1-3-7-11)16-17(20-15)12-8-4-5-9-13(12)18(22)19(16)23/h1-9,14H,10H2,(H,20,21).
What are the key properties of 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione has a molecular weight of 303.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione is sourced from PubChem (CID 162671482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).