1-bromo-2,2-bis(bromomethyl)propane-1,3-diol

C5H9Br3O2 — CID 87324034

IUPAC1-bromo-2,2-bis(bromomethyl)propane-1,3-diol
SMILESOCC(CBr)(CBr)C(O)Br
InChIInChI=1S/C5H9Br3O2/c6-1-5(2-7,3-9)4(8)10/h4,9-10H,1-3H2
InChIKeySMOXFHKWPQSJOC-UHFFFAOYSA-N
MW340.84 g/mol
LogP1.47
Rot. Bonds4

About 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol

1-bromo-2,2-bis(bromomethyl)propane-1,3-diol (PubChem CID 87324034) has the molecular formula C5H9Br3O2 and a molecular weight of 340.84 g/mol. Its IUPAC name is 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-bromo-2,2-bis(bromomethyl)propane-1,3-diol
PubChem CID87324034
Molecular FormulaC5H9Br3O2
Molecular Weight340.84 g/mol
Exact Mass337.82
IUPAC Name1-bromo-2,2-bis(bromomethyl)propane-1,3-diol
SMILESOCC(CBr)(CBr)C(O)Br
InChIInChI=1S/C5H9Br3O2/c6-1-5(2-7,3-9)4(8)10/h4,9-10H,1-3H2
InChIKeySMOXFHKWPQSJOC-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol?
The IUPAC name of 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol (CID 87324034) is 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol.
What is the SMILES notation for 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol?
The canonical SMILES for 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol is OCC(CBr)(CBr)C(O)Br.
What is the InChIKey of 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol?
The InChIKey is SMOXFHKWPQSJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Br3O2/c6-1-5(2-7,3-9)4(8)10/h4,9-10H,1-3H2.
What are the key properties of 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol?
1-bromo-2,2-bis(bromomethyl)propane-1,3-diol has a molecular weight of 340.84 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-bis(bromomethyl)propane-1,3-diol is sourced from PubChem (CID 87324034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).