3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile

C11H12BrNO — CID 79131056

IUPAC3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile
SMILESCC(C#N)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-8(7-13)11(2,14)9-3-5-10(12)6-4-9/h3-6,8,14H,1-2H3
InChIKeyWBIQTDSYQHRYLV-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.82
Rot. Bonds2

About 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile

3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile (PubChem CID 79131056) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile
PubChem CID79131056
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile
SMILESCC(C#N)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-8(7-13)11(2,14)9-3-5-10(12)6-4-9/h3-6,8,14H,1-2H3
InChIKeyWBIQTDSYQHRYLV-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-amino-2-(4-bromophenyl)butan-2-ol
CID 153252372
2-(4-bromophenyl)-3-methylpentan-2-ol
CID 79445926
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79130917
3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile
CID 79130467
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
[(2R)-2-(4-bromophenyl)-2-hydroxypropyl]-propan-2-ylazanium
CID 7233361
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
2-(4-bromophenyl)propan-2-amine;hydroiodide
CID 163210830
(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
CID 129390929

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile?
The IUPAC name of 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile (CID 79131056) is 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile is CC(C#N)C(C)(O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile?
The InChIKey is WBIQTDSYQHRYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8(7-13)11(2,14)9-3-5-10(12)6-4-9/h3-6,8,14H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile?
3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile has a molecular weight of 254.13 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile is sourced from PubChem (CID 79131056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).