3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal

C9H5BrCl2O — CID 57087279

IUPAC3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal
SMILESO=CC=C(Cl)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H5BrCl2O/c10-7-2-1-6(5-9(7)12)8(11)3-4-13/h1-5H
InChIKeyKLUFTGCZPAWMCI-UHFFFAOYSA-N
MW279.95 g/mol
LogP3.88
Rot. Bonds2

About 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal

3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal (PubChem CID 57087279) has the molecular formula C9H5BrCl2O and a molecular weight of 279.95 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal
PubChem CID57087279
Molecular FormulaC9H5BrCl2O
Molecular Weight279.95 g/mol
Exact Mass277.89
IUPAC Name3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal
SMILESO=CC=C(Cl)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H5BrCl2O/c10-7-2-1-6(5-9(7)12)8(11)3-4-13/h1-5H
InChIKeyKLUFTGCZPAWMCI-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.95
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal (CID 57087279) is 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal is O=CC=C(Cl)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal?
The InChIKey is KLUFTGCZPAWMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2O/c10-7-2-1-6(5-9(7)12)8(11)3-4-13/h1-5H.
What are the key properties of 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal?
3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal has a molecular weight of 279.95 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-3-chloroprop-2-enal is sourced from PubChem (CID 57087279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).