2-bromo-5-phenylpentanal

C11H13BrO — CID 121216418

IUPAC2-bromo-5-phenylpentanal
SMILESO=CC(Br)CCCc1ccccc1
InChIInChI=1S/C11H13BrO/c12-11(9-13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2
InChIKeyKUNZNFPVGUMNLV-UHFFFAOYSA-N
MW241.13 g/mol
LogP2.97
Rot. Bonds5

About 2-bromo-5-phenylpentanal

2-bromo-5-phenylpentanal (PubChem CID 121216418) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-bromo-5-phenylpentanal.

Molecular Properties

Compound Name2-bromo-5-phenylpentanal
PubChem CID121216418
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name2-bromo-5-phenylpentanal
SMILESO=CC(Br)CCCc1ccccc1
InChIInChI=1S/C11H13BrO/c12-11(9-13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2
InChIKeyKUNZNFPVGUMNLV-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.97
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-5-phenylpentanal?
The IUPAC name of 2-bromo-5-phenylpentanal (CID 121216418) is 2-bromo-5-phenylpentanal.
What is the SMILES notation for 2-bromo-5-phenylpentanal?
The canonical SMILES for 2-bromo-5-phenylpentanal is O=CC(Br)CCCc1ccccc1.
What is the InChIKey of 2-bromo-5-phenylpentanal?
The InChIKey is KUNZNFPVGUMNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c12-11(9-13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2.
What are the key properties of 2-bromo-5-phenylpentanal?
2-bromo-5-phenylpentanal has a molecular weight of 241.13 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-phenylpentanal is sourced from PubChem (CID 121216418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).