[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone

C15H11BrO2 — CID 46245357

IUPAC[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1O[C@H]1c1ccccc1Br
InChIInChI=1S/C15H11BrO2/c16-12-9-5-4-8-11(12)14-15(18-14)13(17)10-6-2-1-3-7-10/h1-9,14-15H/t14-,15+/m0/s1
InChIKeyLBQHGGUBHGQVQN-LSDHHAIUSA-N
MW303.16 g/mol
LogP3.77
Rot. Bonds3

About [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone

[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone (PubChem CID 46245357) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
PubChem CID46245357
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1O[C@H]1c1ccccc1Br
InChIInChI=1S/C15H11BrO2/c16-12-9-5-4-8-11(12)14-15(18-14)13(17)10-6-2-1-3-7-10/h1-9,14-15H/t14-,15+/m0/s1
InChIKeyLBQHGGUBHGQVQN-LSDHHAIUSA-N
XLogP3.77
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid
CID 95212315
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone
CID 101476497
phenyl-[3-[2-(8-phenyloctyl)phenyl]oxiran-2-yl]methanone
CID 85305924
[(2R,3R)-3-(furan-2-yl)oxiran-2-yl]-phenylmethanone
CID 23268375
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone (CID 46245357) is [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1O[C@H]1c1ccccc1Br.
What is the InChIKey of [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is LBQHGGUBHGQVQN-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H11BrO2/c16-12-9-5-4-8-11(12)14-15(18-14)13(17)10-6-2-1-3-7-10/h1-9,14-15H/t14-,15+/m0/s1.
What are the key properties of [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone?
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone has a molecular weight of 303.16 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 46245357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).