2-bromoethyl 3-phenylpropanoate

C11H13BrO2 — CID 101450584

IUPAC2-bromoethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCBr
InChIInChI=1S/C11H13BrO2/c12-8-9-14-11(13)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyVDDSNJLOLZFNRM-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.56
Rot. Bonds5

About 2-bromoethyl 3-phenylpropanoate

2-bromoethyl 3-phenylpropanoate (PubChem CID 101450584) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-bromoethyl 3-phenylpropanoate.

Molecular Properties

Compound Name2-bromoethyl 3-phenylpropanoate
PubChem CID101450584
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-bromoethyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCBr
InChIInChI=1S/C11H13BrO2/c12-8-9-14-11(13)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyVDDSNJLOLZFNRM-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 3-phenylpropanoate
CID 13096483
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
2-bromoethyl 3-(4-methoxyphenyl)propanoate
CID 10356699
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
azane;benzyl 3-phenylpropanoate
CID 175136325
2-nitroethyl 3-phenylpropanoate
CID 102215947
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
carbamoyl 3-phenylpropanoate
CID 56614916
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
3-phenylpropanoyloxymethanesulfinic acid
CID 174593913

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 3-phenylpropanoate?
The IUPAC name of 2-bromoethyl 3-phenylpropanoate (CID 101450584) is 2-bromoethyl 3-phenylpropanoate.
What is the SMILES notation for 2-bromoethyl 3-phenylpropanoate?
The canonical SMILES for 2-bromoethyl 3-phenylpropanoate is O=C(CCc1ccccc1)OCCBr.
What is the InChIKey of 2-bromoethyl 3-phenylpropanoate?
The InChIKey is VDDSNJLOLZFNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-8-9-14-11(13)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 2-bromoethyl 3-phenylpropanoate?
2-bromoethyl 3-phenylpropanoate has a molecular weight of 257.13 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 3-phenylpropanoate is sourced from PubChem (CID 101450584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).