2-bromo-3-hydroxy-3-phenylpropanenitrile

C9H8BrNO — CID 15893114

IUPAC2-bromo-3-hydroxy-3-phenylpropanenitrile
SMILESN#CC(Br)C(O)c1ccccc1
InChIInChI=1S/C9H8BrNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,12H
InChIKeyIHMDVMJOWMSDSR-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.01
Rot. Bonds2

About 2-bromo-3-hydroxy-3-phenylpropanenitrile

2-bromo-3-hydroxy-3-phenylpropanenitrile (PubChem CID 15893114) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-bromo-3-hydroxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-bromo-3-hydroxy-3-phenylpropanenitrile
PubChem CID15893114
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-bromo-3-hydroxy-3-phenylpropanenitrile
SMILESN#CC(Br)C(O)c1ccccc1
InChIInChI=1S/C9H8BrNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,12H
InChIKeyIHMDVMJOWMSDSR-UHFFFAOYSA-N
XLogP2.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxy-3-phenylpropanenitrile?
The IUPAC name of 2-bromo-3-hydroxy-3-phenylpropanenitrile (CID 15893114) is 2-bromo-3-hydroxy-3-phenylpropanenitrile.
What is the SMILES notation for 2-bromo-3-hydroxy-3-phenylpropanenitrile?
The canonical SMILES for 2-bromo-3-hydroxy-3-phenylpropanenitrile is N#CC(Br)C(O)c1ccccc1.
What is the InChIKey of 2-bromo-3-hydroxy-3-phenylpropanenitrile?
The InChIKey is IHMDVMJOWMSDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,12H.
What are the key properties of 2-bromo-3-hydroxy-3-phenylpropanenitrile?
2-bromo-3-hydroxy-3-phenylpropanenitrile has a molecular weight of 226.07 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxy-3-phenylpropanenitrile is sourced from PubChem (CID 15893114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).