1-bromopropan-2-yl 2-phenylacetate

C11H13BrO2 — CID 102297805

IUPAC1-bromopropan-2-yl 2-phenylacetate
SMILESCC(CBr)OC(=O)Cc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-9(8-12)14-11(13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyVBVZXSLGZKVKRG-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.56
Rot. Bonds4

About 1-bromopropan-2-yl 2-phenylacetate

1-bromopropan-2-yl 2-phenylacetate (PubChem CID 102297805) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-bromopropan-2-yl 2-phenylacetate.

Molecular Properties

Compound Name1-bromopropan-2-yl 2-phenylacetate
PubChem CID102297805
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name1-bromopropan-2-yl 2-phenylacetate
SMILESCC(CBr)OC(=O)Cc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-9(8-12)14-11(13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyVBVZXSLGZKVKRG-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

1-bromoethyl 2-phenylacetate
CID 22386448
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate
CID 54393447
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 55417641
1-phenylpropyl 2-phenylacetate
CID 59360641
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571

Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-yl 2-phenylacetate?
The IUPAC name of 1-bromopropan-2-yl 2-phenylacetate (CID 102297805) is 1-bromopropan-2-yl 2-phenylacetate.
What is the SMILES notation for 1-bromopropan-2-yl 2-phenylacetate?
The canonical SMILES for 1-bromopropan-2-yl 2-phenylacetate is CC(CBr)OC(=O)Cc1ccccc1.
What is the InChIKey of 1-bromopropan-2-yl 2-phenylacetate?
The InChIKey is VBVZXSLGZKVKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-9(8-12)14-11(13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-bromopropan-2-yl 2-phenylacetate?
1-bromopropan-2-yl 2-phenylacetate has a molecular weight of 257.13 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-2-yl 2-phenylacetate is sourced from PubChem (CID 102297805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).