2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone

C11H10Br2O — CID 10567530

IUPAC2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone
SMILESO=C(CBr)[C@H]1[C@H](Br)[C@@H]1c1ccccc1
InChIInChI=1S/C11H10Br2O/c12-6-8(14)10-9(11(10)13)7-4-2-1-3-5-7/h1-5,9-11H,6H2/t9-,10-,11-/m1/s1
InChIKeyHKMAFJYCOAJZGK-GMTAPVOTSA-N
MW318.01 g/mol
LogP3.13
Rot. Bonds3

About 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone

2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone (PubChem CID 10567530) has the molecular formula C11H10Br2O and a molecular weight of 318.01 g/mol. Its IUPAC name is 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone
PubChem CID10567530
Molecular FormulaC11H10Br2O
Molecular Weight318.01 g/mol
Exact Mass315.91
IUPAC Name2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone
SMILESO=C(CBr)[C@H]1[C@H](Br)[C@@H]1c1ccccc1
InChIInChI=1S/C11H10Br2O/c12-6-8(14)10-9(11(10)13)7-4-2-1-3-5-7/h1-5,9-11H,6H2/t9-,10-,11-/m1/s1
InChIKeyHKMAFJYCOAJZGK-GMTAPVOTSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone?
The IUPAC name of 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone (CID 10567530) is 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone.
What is the SMILES notation for 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone?
The canonical SMILES for 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone is O=C(CBr)[C@H]1[C@H](Br)[C@@H]1c1ccccc1.
What is the InChIKey of 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone?
The InChIKey is HKMAFJYCOAJZGK-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H10Br2O/c12-6-8(14)10-9(11(10)13)7-4-2-1-3-5-7/h1-5,9-11H,6H2/t9-,10-,11-/m1/s1.
What are the key properties of 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone?
2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone has a molecular weight of 318.01 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1S,2R,3S)-2-bromo-3-phenylcyclopropyl]ethanone is sourced from PubChem (CID 10567530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).