4-(4-bromobutyl)morpholine-3,5-dione

C8H12BrNO3 — CID 14006905

IUPAC4-(4-bromobutyl)morpholine-3,5-dione
SMILESO=C1COCC(=O)N1CCCCBr
InChIInChI=1S/C8H12BrNO3/c9-3-1-2-4-10-7(11)5-13-6-8(10)12/h1-6H2
InChIKeyHOLUFFSTHXXTLE-UHFFFAOYSA-N
MW250.09 g/mol
LogP0.55
Rot. Bonds4

About 4-(4-bromobutyl)morpholine-3,5-dione

4-(4-bromobutyl)morpholine-3,5-dione (PubChem CID 14006905) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is 4-(4-bromobutyl)morpholine-3,5-dione.

Molecular Properties

Compound Name4-(4-bromobutyl)morpholine-3,5-dione
PubChem CID14006905
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name4-(4-bromobutyl)morpholine-3,5-dione
SMILESO=C1COCC(=O)N1CCCCBr
InChIInChI=1S/C8H12BrNO3/c9-3-1-2-4-10-7(11)5-13-6-8(10)12/h1-6H2
InChIKeyHOLUFFSTHXXTLE-UHFFFAOYSA-N
XLogP0.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutyl)morpholine-3,5-dione?
The IUPAC name of 4-(4-bromobutyl)morpholine-3,5-dione (CID 14006905) is 4-(4-bromobutyl)morpholine-3,5-dione.
What is the SMILES notation for 4-(4-bromobutyl)morpholine-3,5-dione?
The canonical SMILES for 4-(4-bromobutyl)morpholine-3,5-dione is O=C1COCC(=O)N1CCCCBr.
What is the InChIKey of 4-(4-bromobutyl)morpholine-3,5-dione?
The InChIKey is HOLUFFSTHXXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c9-3-1-2-4-10-7(11)5-13-6-8(10)12/h1-6H2.
What are the key properties of 4-(4-bromobutyl)morpholine-3,5-dione?
4-(4-bromobutyl)morpholine-3,5-dione has a molecular weight of 250.09 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutyl)morpholine-3,5-dione is sourced from PubChem (CID 14006905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).