5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile

C20H13BrClNO — CID 71251430

IUPAC5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile
SMILESCc1ccc(Cl)cc1-c1c(C#N)cc(Br)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H13BrClNO/c1-12-2-5-16(22)10-18(12)20-14(11-23)8-15(21)9-19(20)13-3-6-17(24)7-4-13/h2-10,24H,1H3
InChIKeyRYEGTEHUPIHUAI-UHFFFAOYSA-N
MW398.69 g/mol
LogP6.32
Rot. Bonds2

About 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile

5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile (PubChem CID 71251430) has the molecular formula C20H13BrClNO and a molecular weight of 398.69 g/mol. Its IUPAC name is 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile
PubChem CID71251430
Molecular FormulaC20H13BrClNO
Molecular Weight398.69 g/mol
Exact Mass396.99
IUPAC Name5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile
SMILESCc1ccc(Cl)cc1-c1c(C#N)cc(Br)cc1-c1ccc(O)cc1
InChIInChI=1S/C20H13BrClNO/c1-12-2-5-16(22)10-18(12)20-14(11-23)8-15(21)9-19(20)13-3-6-17(24)7-4-13/h2-10,24H,1H3
InChIKeyRYEGTEHUPIHUAI-UHFFFAOYSA-N
XLogP6.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile?
The IUPAC name of 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile (CID 71251430) is 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile is Cc1ccc(Cl)cc1-c1c(C#N)cc(Br)cc1-c1ccc(O)cc1.
What is the InChIKey of 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile?
The InChIKey is RYEGTEHUPIHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClNO/c1-12-2-5-16(22)10-18(12)20-14(11-23)8-15(21)9-19(20)13-3-6-17(24)7-4-13/h2-10,24H,1H3.
What are the key properties of 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile?
5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile has a molecular weight of 398.69 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-chloro-2-methylphenyl)-3-(4-hydroxyphenyl)benzonitrile is sourced from PubChem (CID 71251430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).