3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile

C11H12BrNO2 — CID 79129107

IUPAC3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile
SMILESCOc1ccc(Br)cc1C(O)C(C)C#N
InChIInChI=1S/C11H12BrNO2/c1-7(6-13)11(14)9-5-8(12)3-4-10(9)15-2/h3-5,7,11,14H,1-2H3
InChIKeyYBNOJTIGFTUGBT-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.65
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile

3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile (PubChem CID 79129107) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile
PubChem CID79129107
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile
SMILESCOc1ccc(Br)cc1C(O)C(C)C#N
InChIInChI=1S/C11H12BrNO2/c1-7(6-13)11(14)9-5-8(12)3-4-10(9)15-2/h3-5,7,11,14H,1-2H3
InChIKeyYBNOJTIGFTUGBT-UHFFFAOYSA-N
XLogP2.65
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002
1-(5-bromo-2-methoxyphenyl)-2,2-dichloroethanol
CID 164892127
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
N-[1-(5-bromo-2-methoxyphenyl)ethyl]hydroxylamine
CID 130061479
2-amino-1-(5-bromo-2-methoxyphenyl)butane-1,4-diol
CID 83933754
1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethanol
CID 61101686
2-(aminomethyl)-1-(5-bromo-2-methoxyphenyl)pentan-1-ol
CID 79415351
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
1-(5-bromo-2-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832427
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile (CID 79129107) is 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile is COc1ccc(Br)cc1C(O)C(C)C#N.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile?
The InChIKey is YBNOJTIGFTUGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7(6-13)11(14)9-5-8(12)3-4-10(9)15-2/h3-5,7,11,14H,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile?
3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile has a molecular weight of 270.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 79129107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).