2-bromo-5-(2-hydroxyethyl)benzonitrile

C9H8BrNO — CID 90155852

IUPAC2-bromo-5-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cc(CCO)ccc1Br
InChIInChI=1S/C9H8BrNO/c10-9-2-1-7(3-4-12)5-8(9)6-11/h1-2,5,12H,3-4H2
InChIKeyPGOBZSLZQHCIRO-UHFFFAOYSA-N
MW226.07 g/mol
LogP1.86
Rot. Bonds2

About 2-bromo-5-(2-hydroxyethyl)benzonitrile

2-bromo-5-(2-hydroxyethyl)benzonitrile (PubChem CID 90155852) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-bromo-5-(2-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(2-hydroxyethyl)benzonitrile
PubChem CID90155852
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-bromo-5-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cc(CCO)ccc1Br
InChIInChI=1S/C9H8BrNO/c10-9-2-1-7(3-4-12)5-8(9)6-11/h1-2,5,12H,3-4H2
InChIKeyPGOBZSLZQHCIRO-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-hydroxyethyl)benzonitrile?
The IUPAC name of 2-bromo-5-(2-hydroxyethyl)benzonitrile (CID 90155852) is 2-bromo-5-(2-hydroxyethyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(2-hydroxyethyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(2-hydroxyethyl)benzonitrile is N#Cc1cc(CCO)ccc1Br.
What is the InChIKey of 2-bromo-5-(2-hydroxyethyl)benzonitrile?
The InChIKey is PGOBZSLZQHCIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-9-2-1-7(3-4-12)5-8(9)6-11/h1-2,5,12H,3-4H2.
What are the key properties of 2-bromo-5-(2-hydroxyethyl)benzonitrile?
2-bromo-5-(2-hydroxyethyl)benzonitrile has a molecular weight of 226.07 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-hydroxyethyl)benzonitrile is sourced from PubChem (CID 90155852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).