5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile

C16H14BrNO3 — CID 80698460

IUPAC5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
SMILESCOc1ccc(COc2ccc(Br)cc2C#N)cc1OC
InChIInChI=1S/C16H14BrNO3/c1-19-15-5-3-11(7-16(15)20-2)10-21-14-6-4-13(17)8-12(14)9-18/h3-8H,10H2,1-2H3
InChIKeyUOMUNINAGAGNNN-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.92
Rot. Bonds5

About 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile

5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile (PubChem CID 80698460) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
PubChem CID80698460
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
SMILESCOc1ccc(COc2ccc(Br)cc2C#N)cc1OC
InChIInChI=1S/C16H14BrNO3/c1-19-15-5-3-11(7-16(15)20-2)10-21-14-6-4-13(17)8-12(14)9-18/h3-8H,10H2,1-2H3
InChIKeyUOMUNINAGAGNNN-UHFFFAOYSA-N
XLogP3.92
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339533
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
4-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-2-methoxybenzonitrile
CID 106785823
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
5-bromo-2-(pyridin-2-ylmethoxy)benzonitrile
CID 80601974

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile (CID 80698460) is 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile is COc1ccc(COc2ccc(Br)cc2C#N)cc1OC.
What is the InChIKey of 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
The InChIKey is UOMUNINAGAGNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-19-15-5-3-11(7-16(15)20-2)10-21-14-6-4-13(17)8-12(14)9-18/h3-8H,10H2,1-2H3.
What are the key properties of 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile?
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile has a molecular weight of 348.20 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile is sourced from PubChem (CID 80698460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).