(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone

C15H11BrO2 — CID 12665544

IUPAC(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
SMILESO=C(c1ccc(Br)cc1)C1OC1c1ccccc1
InChIInChI=1S/C15H11BrO2/c16-12-8-6-10(7-9-12)13(17)15-14(18-15)11-4-2-1-3-5-11/h1-9,14-15H
InChIKeyJNLVEYCRYFQKCW-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.77
Rot. Bonds3

About (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone

(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone (PubChem CID 12665544) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
PubChem CID12665544
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
SMILESO=C(c1ccc(Br)cc1)C1OC1c1ccccc1
InChIInChI=1S/C15H11BrO2/c16-12-8-6-10(7-9-12)13(17)15-14(18-15)11-4-2-1-3-5-11/h1-9,14-15H
InChIKeyJNLVEYCRYFQKCW-UHFFFAOYSA-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

[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
naphthalen-2-yl-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 10355976
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
(4-methylphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 159142458
(4-methylphenyl)-[(2R,3R)-3-(4-methylphenyl)oxiran-2-yl]methanone
CID 135933564
[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone
CID 102037295
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
(2-aminophenyl)-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11139205

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone?
The IUPAC name of (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone (CID 12665544) is (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone is O=C(c1ccc(Br)cc1)C1OC1c1ccccc1.
What is the InChIKey of (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone?
The InChIKey is JNLVEYCRYFQKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c16-12-8-6-10(7-9-12)13(17)15-14(18-15)11-4-2-1-3-5-11/h1-9,14-15H.
What are the key properties of (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone?
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone 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 (4-bromophenyl)-(3-phenyloxiran-2-yl)methanone is sourced from PubChem (CID 12665544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).