(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile

C8H6BrNO — CID 11858735

IUPAC(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H/t8-/m1/s1
InChIKeyAYTVNJIUMVFUCJ-MRVPVSSYSA-N
MW212.05 g/mol
LogP2.01
Rot. Bonds1

About (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile

(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile (PubChem CID 11858735) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile
PubChem CID11858735
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H/t8-/m1/s1
InChIKeyAYTVNJIUMVFUCJ-MRVPVSSYSA-N
XLogP2.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile (CID 11858735) is (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile is N#C[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile?
The InChIKey is AYTVNJIUMVFUCJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H/t8-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile?
(2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile has a molecular weight of 212.05 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 11858735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).