3-(3-bromophenyl)propyl acetate

C11H13BrO2 — CID 46895459

IUPAC3-(3-bromophenyl)propyl acetate
SMILESCC(=O)OCCCc1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-9(13)14-7-3-5-10-4-2-6-11(12)8-10/h2,4,6,8H,3,5,7H2,1H3
InChIKeyIGMFIVLEVITLDE-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.94
Rot. Bonds4

About 3-(3-bromophenyl)propyl acetate

3-(3-bromophenyl)propyl acetate (PubChem CID 46895459) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-(3-bromophenyl)propyl acetate.

Molecular Properties

Compound Name3-(3-bromophenyl)propyl acetate
PubChem CID46895459
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name3-(3-bromophenyl)propyl acetate
SMILESCC(=O)OCCCc1cccc(Br)c1
InChIInChI=1S/C11H13BrO2/c1-9(13)14-7-3-5-10-4-2-6-11(12)8-10/h2,4,6,8H,3,5,7H2,1H3
InChIKeyIGMFIVLEVITLDE-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)propyl acetate?
The IUPAC name of 3-(3-bromophenyl)propyl acetate (CID 46895459) is 3-(3-bromophenyl)propyl acetate.
What is the SMILES notation for 3-(3-bromophenyl)propyl acetate?
The canonical SMILES for 3-(3-bromophenyl)propyl acetate is CC(=O)OCCCc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)propyl acetate?
The InChIKey is IGMFIVLEVITLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-9(13)14-7-3-5-10-4-2-6-11(12)8-10/h2,4,6,8H,3,5,7H2,1H3.
What are the key properties of 3-(3-bromophenyl)propyl acetate?
3-(3-bromophenyl)propyl acetate has a molecular weight of 257.13 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)propyl acetate is sourced from PubChem (CID 46895459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).