5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile

C13H7BrClNO — CID 53221835

IUPAC5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile
SMILESN#Cc1cc(-c2cc(O)cc(Br)c2)ccc1Cl
InChIInChI=1S/C13H7BrClNO/c14-11-4-9(5-12(17)6-11)8-1-2-13(15)10(3-8)7-16/h1-6,17H
InChIKeyBZIHHYWXNJHIKR-UHFFFAOYSA-N
MW308.56 g/mol
LogP4.35
Rot. Bonds1

About 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile

5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile (PubChem CID 53221835) has the molecular formula C13H7BrClNO and a molecular weight of 308.56 g/mol. Its IUPAC name is 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile
PubChem CID53221835
Molecular FormulaC13H7BrClNO
Molecular Weight308.56 g/mol
Exact Mass306.94
IUPAC Name5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile
SMILESN#Cc1cc(-c2cc(O)cc(Br)c2)ccc1Cl
InChIInChI=1S/C13H7BrClNO/c14-11-4-9(5-12(17)6-11)8-1-2-13(15)10(3-8)7-16/h1-6,17H
InChIKeyBZIHHYWXNJHIKR-UHFFFAOYSA-N
XLogP4.35
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile?
The IUPAC name of 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile (CID 53221835) is 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile.
What is the SMILES notation for 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile?
The canonical SMILES for 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile is N#Cc1cc(-c2cc(O)cc(Br)c2)ccc1Cl.
What is the InChIKey of 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile?
The InChIKey is BZIHHYWXNJHIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO/c14-11-4-9(5-12(17)6-11)8-1-2-13(15)10(3-8)7-16/h1-6,17H.
What are the key properties of 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile?
5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile has a molecular weight of 308.56 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile is sourced from PubChem (CID 53221835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).