2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile

C15H11BrClNO — CID 59829751

IUPAC2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1CCc1cc(Br)ccc1O
InChIInChI=1S/C15H11BrClNO/c16-12-5-7-15(19)10(8-12)4-6-13-11(9-18)2-1-3-14(13)17/h1-3,5,7-8,19H,4,6H2
InChIKeyWZDNZDCUVWJEDE-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.46
Rot. Bonds3

About 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile

2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile (PubChem CID 59829751) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile
PubChem CID59829751
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1CCc1cc(Br)ccc1O
InChIInChI=1S/C15H11BrClNO/c16-12-5-7-15(19)10(8-12)4-6-13-11(9-18)2-1-3-14(13)17/h1-3,5,7-8,19H,4,6H2
InChIKeyWZDNZDCUVWJEDE-UHFFFAOYSA-N
XLogP4.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile?
The IUPAC name of 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile (CID 59829751) is 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile?
The canonical SMILES for 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile is N#Cc1cccc(Cl)c1CCc1cc(Br)ccc1O.
What is the InChIKey of 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile?
The InChIKey is WZDNZDCUVWJEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-12-5-7-15(19)10(8-12)4-6-13-11(9-18)2-1-3-14(13)17/h1-3,5,7-8,19H,4,6H2.
What are the key properties of 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile?
2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile has a molecular weight of 336.62 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-hydroxyphenyl)ethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 59829751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).