1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione

C12H8ClF2NO3 — CID 13388405

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(c2ccc(OC(F)F)c(Cl)c2)C1=O
InChIInChI=1S/C12H8ClF2NO3/c1-6-4-10(17)16(11(6)18)7-2-3-9(8(13)5-7)19-12(14)15/h2-3,5,12H,1,4H2
InChIKeyPAMBGVIXRUJMON-UHFFFAOYSA-N
MW287.65 g/mol
LogP2.76
Rot. Bonds3

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione (PubChem CID 13388405) has the molecular formula C12H8ClF2NO3 and a molecular weight of 287.65 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione
PubChem CID13388405
Molecular FormulaC12H8ClF2NO3
Molecular Weight287.65 g/mol
Exact Mass287.02
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(c2ccc(OC(F)F)c(Cl)c2)C1=O
InChIInChI=1S/C12H8ClF2NO3/c1-6-4-10(17)16(11(6)18)7-2-3-9(8(13)5-7)19-12(14)15/h2-3,5,12H,1,4H2
InChIKeyPAMBGVIXRUJMON-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.65
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione (CID 13388405) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione is C=C1CC(=O)N(c2ccc(OC(F)F)c(Cl)c2)C1=O.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione?
The InChIKey is PAMBGVIXRUJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO3/c1-6-4-10(17)16(11(6)18)7-2-3-9(8(13)5-7)19-12(14)15/h2-3,5,12H,1,4H2.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione has a molecular weight of 287.65 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 13388405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).