2,2-dibromo-4-chlorobutanal

C4H5Br2ClO — CID 19834660

IUPAC2,2-dibromo-4-chlorobutanal
SMILESO=CC(Br)(Br)CCCl
InChIInChI=1S/C4H5Br2ClO/c5-4(6,3-8)1-2-7/h3H,1-2H2
InChIKeyMLFOMNDGEQQOQX-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.30
Rot. Bonds3

About 2,2-dibromo-4-chlorobutanal

2,2-dibromo-4-chlorobutanal (PubChem CID 19834660) has the molecular formula C4H5Br2ClO and a molecular weight of 264.34 g/mol. Its IUPAC name is 2,2-dibromo-4-chlorobutanal.

Molecular Properties

Compound Name2,2-dibromo-4-chlorobutanal
PubChem CID19834660
Molecular FormulaC4H5Br2ClO
Molecular Weight264.34 g/mol
Exact Mass261.84
IUPAC Name2,2-dibromo-4-chlorobutanal
SMILESO=CC(Br)(Br)CCCl
InChIInChI=1S/C4H5Br2ClO/c5-4(6,3-8)1-2-7/h3H,1-2H2
InChIKeyMLFOMNDGEQQOQX-UHFFFAOYSA-N
XLogP2.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.30
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 2,2-dibromo-4-chlorobutanal?
The IUPAC name of 2,2-dibromo-4-chlorobutanal (CID 19834660) is 2,2-dibromo-4-chlorobutanal.
What is the SMILES notation for 2,2-dibromo-4-chlorobutanal?
The canonical SMILES for 2,2-dibromo-4-chlorobutanal is O=CC(Br)(Br)CCCl.
What is the InChIKey of 2,2-dibromo-4-chlorobutanal?
The InChIKey is MLFOMNDGEQQOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br2ClO/c5-4(6,3-8)1-2-7/h3H,1-2H2.
What are the key properties of 2,2-dibromo-4-chlorobutanal?
2,2-dibromo-4-chlorobutanal has a molecular weight of 264.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-4-chlorobutanal is sourced from PubChem (CID 19834660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).