(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C11H12BrNO — CID 124511496

IUPAC(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-11(2,7-13)10(14)8-3-5-9(12)6-4-8/h3-6,10,14H,1-2H3/t10-/m1/s1
InChIKeyWSBOOEVBLLCLRW-SNVBAGLBSA-N
MW254.13 g/mol
LogP3.03
Rot. Bonds2

About (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 124511496) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID124511496
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-11(2,7-13)10(14)8-3-5-9(12)6-4-8/h3-6,10,14H,1-2H3/t10-/m1/s1
InChIKeyWSBOOEVBLLCLRW-SNVBAGLBSA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 83241514
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137347
1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
CID 160734659
3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 11010545
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018
1-(4-bromophenyl)-2,2-difluorobut-3-en-1-ol
CID 15807454
(3-cyano-3-methylbutan-2-yl) 4-bromobenzoate
CID 75388079
[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate
CID 97241155
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
2-(4-bromophenyl)-N-(2-cyanopropan-2-yl)-3-methylbutanamide
CID 110619409
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 124511496) is (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is WSBOOEVBLLCLRW-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-11(2,7-13)10(14)8-3-5-9(12)6-4-8/h3-6,10,14H,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
(3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 254.13 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 124511496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).