2-bromo-3-chloropropanal

C3H4BrClO — CID 12688066

IUPAC2-bromo-3-chloropropanal
SMILESO=CC(Br)CCl
InChIInChI=1S/C3H4BrClO/c4-3(1-5)2-6/h2-3H,1H2
InChIKeyNORZIIJHTFHSOL-UHFFFAOYSA-N
MW171.42 g/mol
LogP1.19
Rot. Bonds2

About 2-bromo-3-chloropropanal

2-bromo-3-chloropropanal (PubChem CID 12688066) has the molecular formula C3H4BrClO and a molecular weight of 171.42 g/mol. Its IUPAC name is 2-bromo-3-chloropropanal.

Molecular Properties

Compound Name2-bromo-3-chloropropanal
PubChem CID12688066
Molecular FormulaC3H4BrClO
Molecular Weight171.42 g/mol
Exact Mass169.91
IUPAC Name2-bromo-3-chloropropanal
SMILESO=CC(Br)CCl
InChIInChI=1S/C3H4BrClO/c4-3(1-5)2-6/h2-3H,1H2
InChIKeyNORZIIJHTFHSOL-UHFFFAOYSA-N
XLogP1.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.42
LogP ≤ 51.19
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-chloropropanal?
The IUPAC name of 2-bromo-3-chloropropanal (CID 12688066) is 2-bromo-3-chloropropanal.
What is the SMILES notation for 2-bromo-3-chloropropanal?
The canonical SMILES for 2-bromo-3-chloropropanal is O=CC(Br)CCl.
What is the InChIKey of 2-bromo-3-chloropropanal?
The InChIKey is NORZIIJHTFHSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrClO/c4-3(1-5)2-6/h2-3H,1H2.
What are the key properties of 2-bromo-3-chloropropanal?
2-bromo-3-chloropropanal has a molecular weight of 171.42 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloropropanal is sourced from PubChem (CID 12688066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).