2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile

C12H14BrNO2 — CID 102948824

IUPAC2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(Br)ccc1[C@@H](C)O
InChIInChI=1S/C12H14BrNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10,15H,3H2,1-2H3/t8-,10?/m1/s1
InChIKeyYTGOUPZNQXIAIW-HNHGDDPOSA-N
MW284.15 g/mol
LogP3.18
Rot. Bonds4

About 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile

2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile (PubChem CID 102948824) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile
PubChem CID102948824
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(Br)ccc1[C@@H](C)O
InChIInChI=1S/C12H14BrNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10,15H,3H2,1-2H3/t8-,10?/m1/s1
InChIKeyYTGOUPZNQXIAIW-HNHGDDPOSA-N
XLogP3.18
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
CID 102946884
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
CID 63067853
(1S)-1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892395
1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892388
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55190404
1-[4-bromo-2-(1-phenylethoxy)phenyl]ethanol
CID 102948374
2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile
CID 63365505
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
CID 76915946
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
1-(4-bromo-2-octoxyphenyl)ethanol
CID 102948186
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentylpropanamide
CID 102948921

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile?
The IUPAC name of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile (CID 102948824) is 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile is CCC(C#N)Oc1cc(Br)ccc1[C@@H](C)O.
What is the InChIKey of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile?
The InChIKey is YTGOUPZNQXIAIW-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10,15H,3H2,1-2H3/t8-,10?/m1/s1.
What are the key properties of 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile?
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile has a molecular weight of 284.15 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile is sourced from PubChem (CID 102948824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).