2-[4-(3-bromopropoxy)phenyl]acetaldehyde

C11H13BrO2 — CID 87720653

IUPAC2-[4-(3-bromopropoxy)phenyl]acetaldehyde
SMILESO=CCc1ccc(OCCCBr)cc1
InChIInChI=1S/C11H13BrO2/c12-7-1-9-14-11-4-2-10(3-5-11)6-8-13/h2-5,8H,1,6-7,9H2
InChIKeyFGINWJGMOAXHOH-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.59
Rot. Bonds6

About 2-[4-(3-bromopropoxy)phenyl]acetaldehyde

2-[4-(3-bromopropoxy)phenyl]acetaldehyde (PubChem CID 87720653) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-[4-(3-bromopropoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(3-bromopropoxy)phenyl]acetaldehyde
PubChem CID87720653
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-[4-(3-bromopropoxy)phenyl]acetaldehyde
SMILESO=CCc1ccc(OCCCBr)cc1
InChIInChI=1S/C11H13BrO2/c12-7-1-9-14-11-4-2-10(3-5-11)6-8-13/h2-5,8H,1,6-7,9H2
InChIKeyFGINWJGMOAXHOH-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopropoxy)phenyl]acetaldehyde?
The IUPAC name of 2-[4-(3-bromopropoxy)phenyl]acetaldehyde (CID 87720653) is 2-[4-(3-bromopropoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(3-bromopropoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-[4-(3-bromopropoxy)phenyl]acetaldehyde is O=CCc1ccc(OCCCBr)cc1.
What is the InChIKey of 2-[4-(3-bromopropoxy)phenyl]acetaldehyde?
The InChIKey is FGINWJGMOAXHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-7-1-9-14-11-4-2-10(3-5-11)6-8-13/h2-5,8H,1,6-7,9H2.
What are the key properties of 2-[4-(3-bromopropoxy)phenyl]acetaldehyde?
2-[4-(3-bromopropoxy)phenyl]acetaldehyde has a molecular weight of 257.13 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopropoxy)phenyl]acetaldehyde is sourced from PubChem (CID 87720653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).