1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione

C20H13Cl2NO4 — CID 54209063

IUPAC1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione
SMILESCC1(c2ccccc2)Cc2cc(N3C(=O)CC(=O)C3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H13Cl2NO4/c1-20(11-5-3-2-4-6-11)9-10-7-12(16(21)17(22)15(10)18(20)26)23-14(25)8-13(24)19(23)27/h2-7H,8-9H2,1H3
InChIKeyPUQHIXLLJUVJHM-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.52
Rot. Bonds2

About 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione

1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione (PubChem CID 54209063) has the molecular formula C20H13Cl2NO4 and a molecular weight of 402.23 g/mol. Its IUPAC name is 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione
PubChem CID54209063
Molecular FormulaC20H13Cl2NO4
Molecular Weight402.23 g/mol
Exact Mass401.02
IUPAC Name1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione
SMILESCC1(c2ccccc2)Cc2cc(N3C(=O)CC(=O)C3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H13Cl2NO4/c1-20(11-5-3-2-4-6-11)9-10-7-12(16(21)17(22)15(10)18(20)26)23-14(25)8-13(24)19(23)27/h2-7H,8-9H2,1H3
InChIKeyPUQHIXLLJUVJHM-UHFFFAOYSA-N
XLogP3.52
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichloro-9-oxofluoren-2-yl)acetamide
CID 259247
1-(6,7-dichloro-2-methyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)pyrrolidine-2,3,5-trione
CID 53644663
1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)pyrrolidine-2,3,5-trione
CID 53845349
1-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)pyrrolidine-2,3,5-trione
CID 54039545
1-(6,7-dichloro-2-methyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70429742
1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70429774
1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70430045
1-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70454293
1-[(3R)-3-butan-2-yl-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]-3-hydroxypyrrole-2,5-dione
CID 70455166
1-(6,7-dichloro-2-methyl-1-oxo-2-propyl-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70496767
N-(3,4,7-trichloro-9-oxofluoren-2-yl)acetamide
CID 259248

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione?
The IUPAC name of 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione (CID 54209063) is 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione.
What is the SMILES notation for 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione?
The canonical SMILES for 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione is CC1(c2ccccc2)Cc2cc(N3C(=O)CC(=O)C3=O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione?
The InChIKey is PUQHIXLLJUVJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO4/c1-20(11-5-3-2-4-6-11)9-10-7-12(16(21)17(22)15(10)18(20)26)23-14(25)8-13(24)19(23)27/h2-7H,8-9H2,1H3.
What are the key properties of 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione?
1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione has a molecular weight of 402.23 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)pyrrolidine-2,3,5-trione is sourced from PubChem (CID 54209063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).