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

C13H16BrNO — CID 79130291

IUPAC3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(C)(O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-4-12(2,9-15)13(3,16)10-6-5-7-11(14)8-10/h5-8,16H,4H2,1-3H3
InChIKeyROFAFVJDHWYKQO-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.60
Rot. Bonds3

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

3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile (PubChem CID 79130291) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile
PubChem CID79130291
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(C)(O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-4-12(2,9-15)13(3,16)10-6-5-7-11(14)8-10/h5-8,16H,4H2,1-3H3
InChIKeyROFAFVJDHWYKQO-UHFFFAOYSA-N
XLogP3.60
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
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2-(3-bromophenyl)but-3-en-2-ol;ethane
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4-amino-4-(3-bromophenyl)pentan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile?
The IUPAC name of 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile (CID 79130291) is 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile.
What is the SMILES notation for 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile?
The canonical SMILES for 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile is CCC(C)(C#N)C(C)(O)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile?
The InChIKey is ROFAFVJDHWYKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-4-12(2,9-15)13(3,16)10-6-5-7-11(14)8-10/h5-8,16H,4H2,1-3H3.
What are the key properties of 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile?
3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile has a molecular weight of 282.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-ethyl-3-hydroxy-2-methylbutanenitrile is sourced from PubChem (CID 79130291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).