2-(3-bromophenyl)-2-hydroxyacetonitrile

C8H6BrNO — CID 11160159

IUPAC2-(3-bromophenyl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1cccc(Br)c1
InChIInChI=1S/C8H6BrNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H
InChIKeyUQYDMAISSWIIRF-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.01
Rot. Bonds1

About 2-(3-bromophenyl)-2-hydroxyacetonitrile

2-(3-bromophenyl)-2-hydroxyacetonitrile (PubChem CID 11160159) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-hydroxyacetonitrile
PubChem CID11160159
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name2-(3-bromophenyl)-2-hydroxyacetonitrile
SMILESN#CC(O)c1cccc(Br)c1
InChIInChI=1S/C8H6BrNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H
InChIKeyUQYDMAISSWIIRF-UHFFFAOYSA-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 2-(3-bromophenyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(3-bromophenyl)-2-hydroxyacetonitrile (CID 11160159) is 2-(3-bromophenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(3-bromophenyl)-2-hydroxyacetonitrile is N#CC(O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-hydroxyacetonitrile?
The InChIKey is UQYDMAISSWIIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H.
What are the key properties of 2-(3-bromophenyl)-2-hydroxyacetonitrile?
2-(3-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 2-(3-bromophenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 11160159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).