3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile

C14H18BrNO4 — CID 104561498

IUPAC3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
SMILESCOCCOCCOCCOc1ccc(C#N)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-17-4-5-18-6-7-19-8-9-20-14-3-2-12(11-16)10-13(14)15/h2-3,10H,4-9H2,1H3
InChIKeyOTKGXFLOEJPABO-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.38
Rot. Bonds10

About 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile

3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile (PubChem CID 104561498) has the molecular formula C14H18BrNO4 and a molecular weight of 344.20 g/mol. Its IUPAC name is 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
PubChem CID104561498
Molecular FormulaC14H18BrNO4
Molecular Weight344.20 g/mol
Exact Mass343.04
IUPAC Name3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
SMILESCOCCOCCOCCOc1ccc(C#N)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-17-4-5-18-6-7-19-8-9-20-14-3-2-12(11-16)10-13(14)15/h2-3,10H,4-9H2,1H3
InChIKeyOTKGXFLOEJPABO-UHFFFAOYSA-N
XLogP2.38
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.38
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-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
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4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
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2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
The IUPAC name of 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile (CID 104561498) is 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile is COCCOCCOCCOc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
The InChIKey is OTKGXFLOEJPABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-17-4-5-18-6-7-19-8-9-20-14-3-2-12(11-16)10-13(14)15/h2-3,10H,4-9H2,1H3.
What are the key properties of 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile has a molecular weight of 344.20 g/mol, XLogP of 2.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile is sourced from PubChem (CID 104561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).