2-bromo-3-phenylprop-2-enal

C9H7BrO — CID 21585

IUPAC2-bromo-3-phenylprop-2-enal
SMILESO=CC(Br)=Cc1ccccc1
InChIInChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H
InChIKeyWQRWNOKNRHCLHV-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-3-phenylprop-2-enal

2-bromo-3-phenylprop-2-enal (PubChem CID 21585) has the molecular formula C9H7BrO and a molecular weight of 211.06 g/mol. Its IUPAC name is 2-bromo-3-phenylprop-2-enal.

Molecular Properties

Compound Name2-bromo-3-phenylprop-2-enal
PubChem CID21585
Molecular FormulaC9H7BrO
Molecular Weight211.06 g/mol
Exact Mass209.97
IUPAC Name2-bromo-3-phenylprop-2-enal
SMILESO=CC(Br)=Cc1ccccc1
InChIInChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H
InChIKeyWQRWNOKNRHCLHV-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.62
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 2-bromo-3-phenylprop-2-enal?
The IUPAC name of 2-bromo-3-phenylprop-2-enal (CID 21585) is 2-bromo-3-phenylprop-2-enal.
What is the SMILES notation for 2-bromo-3-phenylprop-2-enal?
The canonical SMILES for 2-bromo-3-phenylprop-2-enal is O=CC(Br)=Cc1ccccc1.
What is the InChIKey of 2-bromo-3-phenylprop-2-enal?
The InChIKey is WQRWNOKNRHCLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H.
What are the key properties of 2-bromo-3-phenylprop-2-enal?
2-bromo-3-phenylprop-2-enal has a molecular weight of 211.06 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenylprop-2-enal is sourced from PubChem (CID 21585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).