2-(2-acetyl-5-bromophenoxy)propanenitrile

C11H10BrNO2 — CID 102948025

IUPAC2-(2-acetyl-5-bromophenoxy)propanenitrile
SMILESCC(=O)c1ccc(Br)cc1OC(C)C#N
InChIInChI=1S/C11H10BrNO2/c1-7(6-13)15-11-5-9(12)3-4-10(11)8(2)14/h3-5,7H,1-2H3
InChIKeyLGCNNTAMJQZECH-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.94
Rot. Bonds3

About 2-(2-acetyl-5-bromophenoxy)propanenitrile

2-(2-acetyl-5-bromophenoxy)propanenitrile (PubChem CID 102948025) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(2-acetyl-5-bromophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(2-acetyl-5-bromophenoxy)propanenitrile
PubChem CID102948025
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(2-acetyl-5-bromophenoxy)propanenitrile
SMILESCC(=O)c1ccc(Br)cc1OC(C)C#N
InChIInChI=1S/C11H10BrNO2/c1-7(6-13)15-11-5-9(12)3-4-10(11)8(2)14/h3-5,7H,1-2H3
InChIKeyLGCNNTAMJQZECH-UHFFFAOYSA-N
XLogP2.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
1-(4-bromo-2-octan-2-yloxyphenyl)ethanone
CID 82972449
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile
CID 102947392
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-(4-bromo-2-cyclopentyloxyphenyl)ethanone
CID 70085923
2-(2-acetyl-5-bromophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 103804067
2-[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]propanenitrile
CID 77003570
(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
CID 155413585
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
CID 82966966
1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone
CID 82967401

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-5-bromophenoxy)propanenitrile?
The IUPAC name of 2-(2-acetyl-5-bromophenoxy)propanenitrile (CID 102948025) is 2-(2-acetyl-5-bromophenoxy)propanenitrile.
What is the SMILES notation for 2-(2-acetyl-5-bromophenoxy)propanenitrile?
The canonical SMILES for 2-(2-acetyl-5-bromophenoxy)propanenitrile is CC(=O)c1ccc(Br)cc1OC(C)C#N.
What is the InChIKey of 2-(2-acetyl-5-bromophenoxy)propanenitrile?
The InChIKey is LGCNNTAMJQZECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7(6-13)15-11-5-9(12)3-4-10(11)8(2)14/h3-5,7H,1-2H3.
What are the key properties of 2-(2-acetyl-5-bromophenoxy)propanenitrile?
2-(2-acetyl-5-bromophenoxy)propanenitrile has a molecular weight of 268.11 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-5-bromophenoxy)propanenitrile is sourced from PubChem (CID 102948025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).