2-bromo-3-chlorobutanal

C4H6BrClO — CID 85212998

IUPAC2-bromo-3-chlorobutanal
SMILESCC(Cl)C(Br)C=O
InChIInChI=1S/C4H6BrClO/c1-3(6)4(5)2-7/h2-4H,1H3
InChIKeyYVTVQXRGYUKZPR-UHFFFAOYSA-N
MW185.45 g/mol
LogP1.58
Rot. Bonds2

About 2-bromo-3-chlorobutanal

2-bromo-3-chlorobutanal (PubChem CID 85212998) has the molecular formula C4H6BrClO and a molecular weight of 185.45 g/mol. Its IUPAC name is 2-bromo-3-chlorobutanal.

Molecular Properties

Compound Name2-bromo-3-chlorobutanal
PubChem CID85212998
Molecular FormulaC4H6BrClO
Molecular Weight185.45 g/mol
Exact Mass183.93
IUPAC Name2-bromo-3-chlorobutanal
SMILESCC(Cl)C(Br)C=O
InChIInChI=1S/C4H6BrClO/c1-3(6)4(5)2-7/h2-4H,1H3
InChIKeyYVTVQXRGYUKZPR-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chlorobutanal?
The IUPAC name of 2-bromo-3-chlorobutanal (CID 85212998) is 2-bromo-3-chlorobutanal.
What is the SMILES notation for 2-bromo-3-chlorobutanal?
The canonical SMILES for 2-bromo-3-chlorobutanal is CC(Cl)C(Br)C=O.
What is the InChIKey of 2-bromo-3-chlorobutanal?
The InChIKey is YVTVQXRGYUKZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrClO/c1-3(6)4(5)2-7/h2-4H,1H3.
What are the key properties of 2-bromo-3-chlorobutanal?
2-bromo-3-chlorobutanal has a molecular weight of 185.45 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chlorobutanal is sourced from PubChem (CID 85212998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).