2-bromo-3-(2-methoxyethoxy)benzonitrile

C10H10BrNO2 — CID 172915395

IUPAC2-bromo-3-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1cccc(C#N)c1Br
InChIInChI=1S/C10H10BrNO2/c1-13-5-6-14-9-4-2-3-8(7-12)10(9)11/h2-4H,5-6H2,1H3
InChIKeyCQUSJTKNBSXVNO-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.35
Rot. Bonds4

About 2-bromo-3-(2-methoxyethoxy)benzonitrile

2-bromo-3-(2-methoxyethoxy)benzonitrile (PubChem CID 172915395) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-bromo-3-(2-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-(2-methoxyethoxy)benzonitrile
PubChem CID172915395
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name2-bromo-3-(2-methoxyethoxy)benzonitrile
SMILESCOCCOc1cccc(C#N)c1Br
InChIInChI=1S/C10H10BrNO2/c1-13-5-6-14-9-4-2-3-8(7-12)10(9)11/h2-4H,5-6H2,1H3
InChIKeyCQUSJTKNBSXVNO-UHFFFAOYSA-N
XLogP2.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-propoxybenzonitrile
CID 172915392
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437
2-bromo-1-chloro-3-(2-methoxyethoxy)benzene
CID 156587191
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-bromo-1-ethenyl-3-(2-methoxyethoxy)benzene
CID 118268661
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 107534458
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
3-formyl-2-(2-methoxyethoxy)benzonitrile
CID 177016506
2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
CID 167914860
2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 61222956

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-methoxyethoxy)benzonitrile?
The IUPAC name of 2-bromo-3-(2-methoxyethoxy)benzonitrile (CID 172915395) is 2-bromo-3-(2-methoxyethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-3-(2-methoxyethoxy)benzonitrile?
The canonical SMILES for 2-bromo-3-(2-methoxyethoxy)benzonitrile is COCCOc1cccc(C#N)c1Br.
What is the InChIKey of 2-bromo-3-(2-methoxyethoxy)benzonitrile?
The InChIKey is CQUSJTKNBSXVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-13-5-6-14-9-4-2-3-8(7-12)10(9)11/h2-4H,5-6H2,1H3.
What are the key properties of 2-bromo-3-(2-methoxyethoxy)benzonitrile?
2-bromo-3-(2-methoxyethoxy)benzonitrile has a molecular weight of 256.10 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 172915395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).