2-bromo-3-phenoxyprop-2-enal

C9H7BrO2 — CID 86068616

IUPAC2-bromo-3-phenoxyprop-2-enal
SMILESO=CC(Br)=COc1ccccc1
InChIInChI=1S/C9H7BrO2/c10-8(6-11)7-12-9-4-2-1-3-5-9/h1-7H
InChIKeyLSNDCBIKGTWMOS-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.50
Rot. Bonds3

About 2-bromo-3-phenoxyprop-2-enal

2-bromo-3-phenoxyprop-2-enal (PubChem CID 86068616) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 2-bromo-3-phenoxyprop-2-enal.

Molecular Properties

Compound Name2-bromo-3-phenoxyprop-2-enal
PubChem CID86068616
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name2-bromo-3-phenoxyprop-2-enal
SMILESO=CC(Br)=COc1ccccc1
InChIInChI=1S/C9H7BrO2/c10-8(6-11)7-12-9-4-2-1-3-5-9/h1-7H
InChIKeyLSNDCBIKGTWMOS-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-phenoxyprop-2-enal?
The IUPAC name of 2-bromo-3-phenoxyprop-2-enal (CID 86068616) is 2-bromo-3-phenoxyprop-2-enal.
What is the SMILES notation for 2-bromo-3-phenoxyprop-2-enal?
The canonical SMILES for 2-bromo-3-phenoxyprop-2-enal is O=CC(Br)=COc1ccccc1.
What is the InChIKey of 2-bromo-3-phenoxyprop-2-enal?
The InChIKey is LSNDCBIKGTWMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-8(6-11)7-12-9-4-2-1-3-5-9/h1-7H.
What are the key properties of 2-bromo-3-phenoxyprop-2-enal?
2-bromo-3-phenoxyprop-2-enal has a molecular weight of 227.06 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenoxyprop-2-enal is sourced from PubChem (CID 86068616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).