2-bromo-4-chlorobutanal

C4H6BrClO — CID 19782772

IUPAC2-bromo-4-chlorobutanal
SMILESO=CC(Br)CCCl
InChIInChI=1S/C4H6BrClO/c5-4(3-7)1-2-6/h3-4H,1-2H2
InChIKeyMZJDNGFQFOZSAP-UHFFFAOYSA-N
MW185.45 g/mol
LogP1.58
Rot. Bonds3

About 2-bromo-4-chlorobutanal

2-bromo-4-chlorobutanal (PubChem CID 19782772) has the molecular formula C4H6BrClO and a molecular weight of 185.45 g/mol. Its IUPAC name is 2-bromo-4-chlorobutanal.

Molecular Properties

Compound Name2-bromo-4-chlorobutanal
PubChem CID19782772
Molecular FormulaC4H6BrClO
Molecular Weight185.45 g/mol
Exact Mass183.93
IUPAC Name2-bromo-4-chlorobutanal
SMILESO=CC(Br)CCCl
InChIInChI=1S/C4H6BrClO/c5-4(3-7)1-2-6/h3-4H,1-2H2
InChIKeyMZJDNGFQFOZSAP-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.45
LogP ≤ 51.58
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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Related Compounds

3-Bromo-4-chloro-2,2-difluorobutanal
CID 54079918
2-Bromo-3-chloropropanal
CID 12688066
2,2-Dibromo-4-chlorobutanal
CID 19834660
2-Bromo-4-chloro-3-oxobutanal
CID 56988470
4-Bromo-2-chlorobutanal
CID 87336810
2-Bromo-4-chlorobutanal;4-chlorobutanal;molecular bromine
CID 160689953
4-Chloro-2-(methylidene-lambda3-bromanyl)butanal
CID 164138239
(2R,3S)-2-bromo-3-chlorobutanal
CID 10631390
(2R,3S)-3-bromo-2-chlorobutanal
CID 10750031
2-Bromo-3-chlorobutanal
CID 85212998
3-Bromo-2-chlorobutanal
CID 85255535
(2R)-2-bromo-3-chloropropanal
CID 98674056

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chlorobutanal?
The IUPAC name of 2-bromo-4-chlorobutanal (CID 19782772) is 2-bromo-4-chlorobutanal.
What is the SMILES notation for 2-bromo-4-chlorobutanal?
The canonical SMILES for 2-bromo-4-chlorobutanal is O=CC(Br)CCCl.
What is the InChIKey of 2-bromo-4-chlorobutanal?
The InChIKey is MZJDNGFQFOZSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrClO/c5-4(3-7)1-2-6/h3-4H,1-2H2.
What are the key properties of 2-bromo-4-chlorobutanal?
2-bromo-4-chlorobutanal has a molecular weight of 185.45 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chlorobutanal is sourced from PubChem (CID 19782772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).