2-(bromomethyl)oxaluminane

C5H10AlBrO — CID 87810296

IUPAC2-(bromomethyl)oxaluminane
SMILESBrC[Al]1CCCCO1
InChIInChI=1S/C4H8O.CH2Br.Al/c1-2-3-4-5;1-2;/h1-4H2;1H2;/q-1;;+1
InChIKeyDYPYKBMRPNJCSK-UHFFFAOYSA-N
MW193.02 g/mol
LogP1.72
Rot. Bonds1

About 2-(bromomethyl)oxaluminane

2-(bromomethyl)oxaluminane (PubChem CID 87810296) has the molecular formula C5H10AlBrO and a molecular weight of 193.02 g/mol. Its IUPAC name is 2-(bromomethyl)oxaluminane.

Molecular Properties

Compound Name2-(bromomethyl)oxaluminane
PubChem CID87810296
Molecular FormulaC5H10AlBrO
Molecular Weight193.02 g/mol
Exact Mass191.97
IUPAC Name2-(bromomethyl)oxaluminane
SMILESBrC[Al]1CCCCO1
InChIInChI=1S/C4H8O.CH2Br.Al/c1-2-3-4-5;1-2;/h1-4H2;1H2;/q-1;;+1
InChIKeyDYPYKBMRPNJCSK-UHFFFAOYSA-N
XLogP1.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.02
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(bromomethyl)oxaluminane?
The IUPAC name of 2-(bromomethyl)oxaluminane (CID 87810296) is 2-(bromomethyl)oxaluminane.
What is the SMILES notation for 2-(bromomethyl)oxaluminane?
The canonical SMILES for 2-(bromomethyl)oxaluminane is BrC[Al]1CCCCO1.
What is the InChIKey of 2-(bromomethyl)oxaluminane?
The InChIKey is DYPYKBMRPNJCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CH2Br.Al/c1-2-3-4-5;1-2;/h1-4H2;1H2;/q-1;;+1.
What are the key properties of 2-(bromomethyl)oxaluminane?
2-(bromomethyl)oxaluminane has a molecular weight of 193.02 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)oxaluminane is sourced from PubChem (CID 87810296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).