[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate

C9H12Br4O4 — CID 170775156

IUPAC[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
SMILESO=C(CBr)OCC(CBr)(CBr)COC(=O)CBr
InChIInChI=1S/C9H12Br4O4/c10-1-7(14)16-5-9(3-12,4-13)6-17-8(15)2-11/h1-6H2
InChIKeySLZGNWXKHXEGKU-UHFFFAOYSA-N
MW503.81 g/mol
LogP2.64
Rot. Bonds8

About [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate

[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate (PubChem CID 170775156) has the molecular formula C9H12Br4O4 and a molecular weight of 503.81 g/mol. Its IUPAC name is [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate.

Molecular Properties

Compound Name[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
PubChem CID170775156
Molecular FormulaC9H12Br4O4
Molecular Weight503.81 g/mol
Exact Mass499.75
IUPAC Name[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
SMILESO=C(CBr)OCC(CBr)(CBr)COC(=O)CBr
InChIInChI=1S/C9H12Br4O4/c10-1-7(14)16-5-9(3-12,4-13)6-17-8(15)2-11/h1-6H2
InChIKeySLZGNWXKHXEGKU-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.81
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate?
The IUPAC name of [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate (CID 170775156) is [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate.
What is the SMILES notation for [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate?
The canonical SMILES for [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate is O=C(CBr)OCC(CBr)(CBr)COC(=O)CBr.
What is the InChIKey of [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate?
The InChIKey is SLZGNWXKHXEGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br4O4/c10-1-7(14)16-5-9(3-12,4-13)6-17-8(15)2-11/h1-6H2.
What are the key properties of [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate?
[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate has a molecular weight of 503.81 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate is sourced from PubChem (CID 170775156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).