2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile

C10H18BrNO3 — CID 104567054

IUPAC2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile
SMILESCOCCOCCOCCC(C#N)CBr
InChIInChI=1S/C10H18BrNO3/c1-13-4-5-15-7-6-14-3-2-10(8-11)9-12/h10H,2-8H2,1H3
InChIKeyQITLLLNSRIRUED-UHFFFAOYSA-N
MW280.16 g/mol
LogP1.59
Rot. Bonds10

About 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile

2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile (PubChem CID 104567054) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile
PubChem CID104567054
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Name2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile
SMILESCOCCOCCOCCC(C#N)CBr
InChIInChI=1S/C10H18BrNO3/c1-13-4-5-15-7-6-14-3-2-10(8-11)9-12/h10H,2-8H2,1H3
InChIKeyQITLLLNSRIRUED-UHFFFAOYSA-N
XLogP1.59
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-propoxybutanenitrile
CID 106457590
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-4-methylpentane
CID 104568738
1-bromo-5-[2-(2-methoxyethoxy)ethoxy]-3-methylpentane
CID 104561196
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
2-amino-3-[2-(2-methoxyethoxy)ethoxy]propanenitrile
CID 104564901
1-[2-(bromomethoxy)ethoxy]-2-methoxyethane
CID 171854698
2-[2-(2-methoxyethoxy)acetyl]propanedinitrile
CID 90789263
CID 173303266
CID 173303266
CID 172826348
CID 172826348
lithium bis(1-methoxy-2-(2-methoxyethoxy)ethane)
CID 5257331

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile?
The IUPAC name of 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile (CID 104567054) is 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile.
What is the SMILES notation for 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile?
The canonical SMILES for 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile is COCCOCCOCCC(C#N)CBr.
What is the InChIKey of 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile?
The InChIKey is QITLLLNSRIRUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-13-4-5-15-7-6-14-3-2-10(8-11)9-12/h10H,2-8H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile?
2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile has a molecular weight of 280.16 g/mol, XLogP of 1.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[2-(2-methoxyethoxy)ethoxy]butanenitrile is sourced from PubChem (CID 104567054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).