5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile

C17H16BrNO2 — CID 20986331

IUPAC5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(OCCOc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C17H16BrNO2/c1-12-3-5-16(9-13(12)2)20-7-8-21-17-6-4-15(18)10-14(17)11-19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNHVGFGOEFQVKQO-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.40
Rot. Bonds5

About 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile

5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile (PubChem CID 20986331) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
PubChem CID20986331
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(OCCOc2ccc(Br)cc2C#N)cc1C
InChIInChI=1S/C17H16BrNO2/c1-12-3-5-16(9-13(12)2)20-7-8-21-17-6-4-15(18)10-14(17)11-19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNHVGFGOEFQVKQO-UHFFFAOYSA-N
XLogP4.40
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.40
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

4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile
CID 20987774
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
CID 115694765
4-bromo-2-(2-phenoxyethoxy)benzonitrile
CID 114902339
5-bromo-2-pent-4-ynoxybenzonitrile
CID 112548329
2-[2-(3,4-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 22685831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile (CID 20986331) is 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile is Cc1ccc(OCCOc2ccc(Br)cc2C#N)cc1C.
What is the InChIKey of 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile?
The InChIKey is NHVGFGOEFQVKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-12-3-5-16(9-13(12)2)20-7-8-21-17-6-4-15(18)10-14(17)11-19/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile?
5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile has a molecular weight of 346.22 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3,4-dimethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20986331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).