2-bromo-3,3-dichloropropanal

C3H3BrCl2O — CID 175408333

IUPAC2-bromo-3,3-dichloropropanal
SMILESO=CC(Br)C(Cl)Cl
InChIInChI=1S/C3H3BrCl2O/c4-2(1-7)3(5)6/h1-3H
InChIKeyQXIAKMKESPTYGB-UHFFFAOYSA-N
MW205.87 g/mol
LogP1.75
Rot. Bonds2

About 2-bromo-3,3-dichloropropanal

2-bromo-3,3-dichloropropanal (PubChem CID 175408333) has the molecular formula C3H3BrCl2O and a molecular weight of 205.87 g/mol. Its IUPAC name is 2-bromo-3,3-dichloropropanal.

Molecular Properties

Compound Name2-bromo-3,3-dichloropropanal
PubChem CID175408333
Molecular FormulaC3H3BrCl2O
Molecular Weight205.87 g/mol
Exact Mass203.87
IUPAC Name2-bromo-3,3-dichloropropanal
SMILESO=CC(Br)C(Cl)Cl
InChIInChI=1S/C3H3BrCl2O/c4-2(1-7)3(5)6/h1-3H
InChIKeyQXIAKMKESPTYGB-UHFFFAOYSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.87
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3-dichloropropanal?
The IUPAC name of 2-bromo-3,3-dichloropropanal (CID 175408333) is 2-bromo-3,3-dichloropropanal.
What is the SMILES notation for 2-bromo-3,3-dichloropropanal?
The canonical SMILES for 2-bromo-3,3-dichloropropanal is O=CC(Br)C(Cl)Cl.
What is the InChIKey of 2-bromo-3,3-dichloropropanal?
The InChIKey is QXIAKMKESPTYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrCl2O/c4-2(1-7)3(5)6/h1-3H.
What are the key properties of 2-bromo-3,3-dichloropropanal?
2-bromo-3,3-dichloropropanal has a molecular weight of 205.87 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3-dichloropropanal is sourced from PubChem (CID 175408333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).