2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile

C10H9BrClNO — CID 84810531

IUPAC2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Br)c(Cl)c1O
InChIInChI=1S/C10H9BrClNO/c1-10(2,5-13)6-3-4-7(11)8(12)9(6)14/h3-4,14H,1-2H3
InChIKeyCFBJELJWLCTOMO-UHFFFAOYSA-N
MW274.55 g/mol
LogP3.61
Rot. Bonds1

About 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile

2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile (PubChem CID 84810531) has the molecular formula C10H9BrClNO and a molecular weight of 274.55 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile
PubChem CID84810531
Molecular FormulaC10H9BrClNO
Molecular Weight274.55 g/mol
Exact Mass272.96
IUPAC Name2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Br)c(Cl)c1O
InChIInChI=1S/C10H9BrClNO/c1-10(2,5-13)6-3-4-7(11)8(12)9(6)14/h3-4,14H,1-2H3
InChIKeyCFBJELJWLCTOMO-UHFFFAOYSA-N
XLogP3.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile (CID 84810531) is 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Br)c(Cl)c1O.
What is the InChIKey of 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile?
The InChIKey is CFBJELJWLCTOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO/c1-10(2,5-13)6-3-4-7(11)8(12)9(6)14/h3-4,14H,1-2H3.
What are the key properties of 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile?
2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile has a molecular weight of 274.55 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-2-hydroxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84810531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).