(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile

C9H6BrNO — CID 102332906

IUPAC(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile
SMILESN#C[C@@H]1O[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO/c10-7-3-1-6(2-4-7)9-8(5-11)12-9/h1-4,8-9H/t8-,9-/m0/s1
InChIKeyWDTWREAHWIBHKO-IUCAKERBSA-N
MW224.06 g/mol
LogP2.41
Rot. Bonds1

About (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile

(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile (PubChem CID 102332906) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile
PubChem CID102332906
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile
SMILESN#C[C@@H]1O[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C9H6BrNO/c10-7-3-1-6(2-4-7)9-8(5-11)12-9/h1-4,8-9H/t8-,9-/m0/s1
InChIKeyWDTWREAHWIBHKO-IUCAKERBSA-N
XLogP2.41
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.41
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,3R)-3-(4-bromophenyl)oxirane-2-carbonitrile
CID 102332905
(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile
CID 130405485
(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile
CID 101249405
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632
2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 82134116
(Z)-2-[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-2-hydroxyethenediazonium
CID 11780485
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
(2S,3S)-2-ethynyl-3-phenyloxirane
CID 11768694
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-dimethyl-phenylsilane
CID 134942155
(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile
CID 14813941
3-(4-bromophenyl)-1-methylazetidine-2-carbonitrile
CID 171522178
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile?
The IUPAC name of (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile (CID 102332906) is (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile.
What is the SMILES notation for (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile?
The canonical SMILES for (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile is N#C[C@@H]1O[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile?
The InChIKey is WDTWREAHWIBHKO-IUCAKERBSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-7-3-1-6(2-4-7)9-8(5-11)12-9/h1-4,8-9H/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile?
(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile has a molecular weight of 224.06 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile is sourced from PubChem (CID 102332906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).