3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione

C14H12BrNO4 — CID 77039982

IUPAC3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cc(Br)c3c(c2)OCCCO3)C(=O)N1
InChIInChI=1S/C14H12BrNO4/c15-10-5-8(4-9-7-12(17)16-14(9)18)6-11-13(10)20-3-1-2-19-11/h4-6H,1-3,7H2,(H,16,17,18)
InChIKeySBXGAPYCYVGOQV-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.04
Rot. Bonds1

About 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione

3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione (PubChem CID 77039982) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione
PubChem CID77039982
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cc(Br)c3c(c2)OCCCO3)C(=O)N1
InChIInChI=1S/C14H12BrNO4/c15-10-5-8(4-9-7-12(17)16-14(9)18)6-11-13(10)20-3-1-2-19-11/h4-6H,1-3,7H2,(H,16,17,18)
InChIKeySBXGAPYCYVGOQV-UHFFFAOYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione (CID 77039982) is 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cc(Br)c3c(c2)OCCCO3)C(=O)N1.
What is the InChIKey of 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is SBXGAPYCYVGOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-10-5-8(4-9-7-12(17)16-14(9)18)6-11-13(10)20-3-1-2-19-11/h4-6H,1-3,7H2,(H,16,17,18).
What are the key properties of 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione?
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 338.16 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77039982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).