2-(4-bromo-3-methoxyphenoxy)propanenitrile

C10H10BrNO2 — CID 22688549

IUPAC2-(4-bromo-3-methoxyphenoxy)propanenitrile
SMILESCOc1cc(OC(C)C#N)ccc1Br
InChIInChI=1S/C10H10BrNO2/c1-7(6-12)14-8-3-4-9(11)10(5-8)13-2/h3-5,7H,1-2H3
InChIKeyARALWUCLZWACMR-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.75
Rot. Bonds3

About 2-(4-bromo-3-methoxyphenoxy)propanenitrile

2-(4-bromo-3-methoxyphenoxy)propanenitrile (PubChem CID 22688549) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenoxy)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenoxy)propanenitrile
PubChem CID22688549
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name2-(4-bromo-3-methoxyphenoxy)propanenitrile
SMILESCOc1cc(OC(C)C#N)ccc1Br
InChIInChI=1S/C10H10BrNO2/c1-7(6-12)14-8-3-4-9(11)10(5-8)13-2/h3-5,7H,1-2H3
InChIKeyARALWUCLZWACMR-UHFFFAOYSA-N
XLogP2.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3-methoxyphenoxy)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromo-4-fluorophenoxy)propanenitrile
CID 83233217
2-(3-amino-4-methoxyphenoxy)propanenitrile
CID 103201436
2-(3,4-difluorophenoxy)propanenitrile
CID 60666917
2-[2-[(1R)-1-hydroxyethyl]-5-methoxyphenoxy]propanenitrile
CID 82000965
2-[(6-bromo-3-pyridinyl)oxy]propanenitrile
CID 107396751
2-[4-(4-methylphenyl)phenoxy]propanenitrile
CID 22688508
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanenitrile
CID 107719599
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenoxy)propanenitrile?
The IUPAC name of 2-(4-bromo-3-methoxyphenoxy)propanenitrile (CID 22688549) is 2-(4-bromo-3-methoxyphenoxy)propanenitrile.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenoxy)propanenitrile?
The canonical SMILES for 2-(4-bromo-3-methoxyphenoxy)propanenitrile is COc1cc(OC(C)C#N)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenoxy)propanenitrile?
The InChIKey is ARALWUCLZWACMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-7(6-12)14-8-3-4-9(11)10(5-8)13-2/h3-5,7H,1-2H3.
What are the key properties of 2-(4-bromo-3-methoxyphenoxy)propanenitrile?
2-(4-bromo-3-methoxyphenoxy)propanenitrile has a molecular weight of 256.10 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenoxy)propanenitrile is sourced from PubChem (CID 22688549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).