2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile

C13H16BrNO4 — CID 155271031

IUPAC2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile
SMILESCOCCOCCOc1ccc(Br)cc1OCC#N
InChIInChI=1S/C13H16BrNO4/c1-16-6-7-17-8-9-19-12-3-2-11(14)10-13(12)18-5-4-15/h2-3,10H,5-9H2,1H3
InChIKeyQHEKGYFHCMGCMF-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.39
Rot. Bonds9

About 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile

2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile (PubChem CID 155271031) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile
PubChem CID155271031
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile
SMILESCOCCOCCOc1ccc(Br)cc1OCC#N
InChIInChI=1S/C13H16BrNO4/c1-16-6-7-17-8-9-19-12-3-2-11(14)10-13(12)18-5-4-15/h2-3,10H,5-9H2,1H3
InChIKeyQHEKGYFHCMGCMF-UHFFFAOYSA-N
XLogP2.39
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-methoxy-2-(2-methoxyethoxy)benzene
CID 53216998
(1S)-1-[5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanol
CID 104564070
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103400937
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
4-bromo-2-(bromomethyl)-1-(2-methoxyethoxy)benzene
CID 43141619
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103403029

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile?
The IUPAC name of 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile (CID 155271031) is 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile.
What is the SMILES notation for 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile?
The canonical SMILES for 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile is COCCOCCOc1ccc(Br)cc1OCC#N.
What is the InChIKey of 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile?
The InChIKey is QHEKGYFHCMGCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-16-6-7-17-8-9-19-12-3-2-11(14)10-13(12)18-5-4-15/h2-3,10H,5-9H2,1H3.
What are the key properties of 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile?
2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile has a molecular weight of 330.18 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile is sourced from PubChem (CID 155271031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).