2-bromo-2-chloropropanedial

C3H2BrClO2 — CID 130025168

IUPAC2-bromo-2-chloropropanedial
SMILESO=CC(Cl)(Br)C=O
InChIInChI=1S/C3H2BrClO2/c4-3(5,1-6)2-7/h1-2H
InChIKeyDKYIMFBFEMELEB-UHFFFAOYSA-N
MW185.40 g/mol
LogP0.71
Rot. Bonds2

About 2-bromo-2-chloropropanedial

2-bromo-2-chloropropanedial (PubChem CID 130025168) has the molecular formula C3H2BrClO2 and a molecular weight of 185.40 g/mol. Its IUPAC name is 2-bromo-2-chloropropanedial.

Molecular Properties

Compound Name2-bromo-2-chloropropanedial
PubChem CID130025168
Molecular FormulaC3H2BrClO2
Molecular Weight185.40 g/mol
Exact Mass183.89
IUPAC Name2-bromo-2-chloropropanedial
SMILESO=CC(Cl)(Br)C=O
InChIInChI=1S/C3H2BrClO2/c4-3(5,1-6)2-7/h1-2H
InChIKeyDKYIMFBFEMELEB-UHFFFAOYSA-N
XLogP0.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.40
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzene;2,2,2-trichloroacetaldehyde
CID 87588357
CID 88532810
CID 88532810
CID 172712247
CID 172712247
CID 172860524
CID 172860524
silylsilane;hexakis(2,2,2-trichloroacetaldehyde)
CID 173161358
furan-2,5-dione;2,2,2-trichloroacetaldehyde
CID 159081208
bromo(trichloro)methane
CID 6383
(2R)-2-chloro-2-(dimethylamino)propanal;hydrochloride
CID 87149125
2,2-dichloro-2-(ethylamino)acetaldehyde
CID 130010789
bis(1H-pyrrole);rhodium;2,2,2-trichloroacetaldehyde
CID 175934690
2,2-dichlorobut-3-enal
CID 24972381
propan-2-olate;2,2,2-trichloroacetaldehyde
CID 86737204

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloropropanedial?
The IUPAC name of 2-bromo-2-chloropropanedial (CID 130025168) is 2-bromo-2-chloropropanedial.
What is the SMILES notation for 2-bromo-2-chloropropanedial?
The canonical SMILES for 2-bromo-2-chloropropanedial is O=CC(Cl)(Br)C=O.
What is the InChIKey of 2-bromo-2-chloropropanedial?
The InChIKey is DKYIMFBFEMELEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrClO2/c4-3(5,1-6)2-7/h1-2H.
What are the key properties of 2-bromo-2-chloropropanedial?
2-bromo-2-chloropropanedial has a molecular weight of 185.40 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloropropanedial is sourced from PubChem (CID 130025168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).