(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione

C16H13Cl2NO2 — CID 7377540

IUPAC(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
SMILESO=C1C[C@]2(C[C@@H]3C=C[C@@H]2C3)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO2/c17-12-4-3-11(6-13(12)18)19-14(20)8-16(15(19)21)7-9-1-2-10(16)5-9/h1-4,6,9-10H,5,7-8H2/t9-,10-,16+/m1/s1
InChIKeyOMEDDFSSTSLOIY-LYGAQUJYSA-N
MW322.19 g/mol
LogP3.84
Rot. Bonds1

About (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione

(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione (PubChem CID 7377540) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
PubChem CID7377540
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
SMILESO=C1C[C@]2(C[C@@H]3C=C[C@@H]2C3)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO2/c17-12-4-3-11(6-13(12)18)19-14(20)8-16(15(19)21)7-9-1-2-10(16)5-9/h1-4,6,9-10H,5,7-8H2/t9-,10-,16+/m1/s1
InChIKeyOMEDDFSSTSLOIY-LYGAQUJYSA-N
XLogP3.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione (CID 7377540) is (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione is O=C1C[C@]2(C[C@@H]3C=C[C@@H]2C3)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
The InChIKey is OMEDDFSSTSLOIY-LYGAQUJYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c17-12-4-3-11(6-13(12)18)19-14(20)8-16(15(19)21)7-9-1-2-10(16)5-9/h1-4,6,9-10H,5,7-8H2/t9-,10-,16+/m1/s1.
What are the key properties of (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione?
(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione has a molecular weight of 322.19 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 7377540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).