(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid

C9H7BrO3 — CID 95212315

IUPAC(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H]1c1ccccc1Br
InChIInChI=1S/C9H7BrO3/c10-6-4-2-1-3-5(6)7-8(13-7)9(11)12/h1-4,7-8H,(H,11,12)/t7-,8-/m0/s1
InChIKeyMPYXZBLIAUVRGB-YUMQZZPRSA-N
MW243.06 g/mol
LogP1.97
Rot. Bonds2

About (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid

(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid (PubChem CID 95212315) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid
PubChem CID95212315
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H]1c1ccccc1Br
InChIInChI=1S/C9H7BrO3/c10-6-4-2-1-3-5(6)7-8(13-7)9(11)12/h1-4,7-8H,(H,11,12)/t7-,8-/m0/s1
InChIKeyMPYXZBLIAUVRGB-YUMQZZPRSA-N
XLogP1.97
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.97
H-Bond Donors ≤ 51
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)oxiran-2-yl]-phenylmethanone
CID 46245357
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
CID 4076414
3-(4-bromocyclohexa-1,3-dien-1-yl)oxirane-2-carboxylic acid
CID 87663172
methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133061492
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
3-(2,3,4,5,6-pentafluorophenyl)oxirane-2-carboxylic acid
CID 88707298
(2R,3S)-3-(2-bromophenyl)pyrrolidine-2-carboxylic acid
CID 131873357
3-(2-bromophenyl)cyclohexane-1-carboxylic acid
CID 115052012

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid (CID 95212315) is (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid is O=C(O)[C@H]1O[C@H]1c1ccccc1Br.
What is the InChIKey of (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid?
The InChIKey is MPYXZBLIAUVRGB-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-6-4-2-1-3-5(6)7-8(13-7)9(11)12/h1-4,7-8H,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid?
(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid has a molecular weight of 243.06 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 95212315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).