3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C11H11BrClNO — CID 83241514

IUPAC3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H11BrClNO/c1-11(2,6-14)10(15)7-3-4-9(13)8(12)5-7/h3-5,10,15H,1-2H3
InChIKeyGMDJJBCCXTXIAX-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.69
Rot. Bonds2

About 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 83241514) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID83241514
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H11BrClNO/c1-11(2,6-14)10(15)7-3-4-9(13)8(12)5-7/h3-5,10,15H,1-2H3
InChIKeyGMDJJBCCXTXIAX-UHFFFAOYSA-N
XLogP3.69
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 124511496
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol
CID 130563381
(3-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methanol
CID 107991317
2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-chlorobenzene
CID 107991616
1-(3-bromo-4-chlorophenyl)-3-cyclopropylpropan-1-ol
CID 115566287
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
CID 103574060
2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
(1S,2R)-1-amino-1-(3-bromo-4-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171267803

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 83241514) is 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is GMDJJBCCXTXIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-11(2,6-14)10(15)7-3-4-9(13)8(12)5-7/h3-5,10,15H,1-2H3.
What are the key properties of 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 288.57 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 83241514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).