2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane

C8H15Br2ClO3 — CID 156595168

IUPAC2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane
SMILESClCC1CO1.OCC(CO)(CBr)CBr
InChIInChI=1S/C5H10Br2O2.C3H5ClO/c6-1-5(2-7,3-8)4-9;4-1-3-2-5-3/h8-9H,1-4H2;3H,1-2H2
InChIKeyKPWBBHAHVLLLFH-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.37
Rot. Bonds5

About 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane

2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane (PubChem CID 156595168) has the molecular formula C8H15Br2ClO3 and a molecular weight of 354.47 g/mol. Its IUPAC name is 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane.

Molecular Properties

Compound Name2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane
PubChem CID156595168
Molecular FormulaC8H15Br2ClO3
Molecular Weight354.47 g/mol
Exact Mass351.91
IUPAC Name2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane
SMILESClCC1CO1.OCC(CO)(CBr)CBr
InChIInChI=1S/C5H10Br2O2.C3H5ClO/c6-1-5(2-7,3-8)4-9;4-1-3-2-5-3/h8-9H,1-4H2;3H,1-2H2
InChIKeyKPWBBHAHVLLLFH-UHFFFAOYSA-N
XLogP1.37
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane?
The IUPAC name of 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane (CID 156595168) is 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane.
What is the SMILES notation for 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane?
The canonical SMILES for 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane is ClCC1CO1.OCC(CO)(CBr)CBr.
What is the InChIKey of 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane?
The InChIKey is KPWBBHAHVLLLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2.C3H5ClO/c6-1-5(2-7,3-8)4-9;4-1-3-2-5-3/h8-9H,1-4H2;3H,1-2H2.
What are the key properties of 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane?
2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane has a molecular weight of 354.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane is sourced from PubChem (CID 156595168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).