2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile

C15H11Br2NO2 — CID 79415751

IUPAC2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(Br)c(OCc2ccccc2C#N)cc1Br
InChIInChI=1S/C15H11Br2NO2/c1-19-14-6-13(17)15(7-12(14)16)20-9-11-5-3-2-4-10(11)8-18/h2-7H,9H2,1H3
InChIKeyONUADVUPFSLPIA-UHFFFAOYSA-N
MW397.07 g/mol
LogP4.67
Rot. Bonds4

About 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile

2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile (PubChem CID 79415751) has the molecular formula C15H11Br2NO2 and a molecular weight of 397.07 g/mol. Its IUPAC name is 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
PubChem CID79415751
Molecular FormulaC15H11Br2NO2
Molecular Weight397.07 g/mol
Exact Mass394.92
IUPAC Name2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(Br)c(OCc2ccccc2C#N)cc1Br
InChIInChI=1S/C15H11Br2NO2/c1-19-14-6-13(17)15(7-12(14)16)20-9-11-5-3-2-4-10(11)8-18/h2-7H,9H2,1H3
InChIKeyONUADVUPFSLPIA-UHFFFAOYSA-N
XLogP4.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
2-[(4-amino-2-methoxyphenoxy)methyl]benzonitrile
CID 62110948
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 29279674
2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29147479
2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 63366594
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(2-cyanophenoxy)acetate
CID 9275038
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
CID 22688304
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile (CID 79415751) is 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile is COc1cc(Br)c(OCc2ccccc2C#N)cc1Br.
What is the InChIKey of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is ONUADVUPFSLPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2/c1-19-14-6-13(17)15(7-12(14)16)20-9-11-5-3-2-4-10(11)8-18/h2-7H,9H2,1H3.
What are the key properties of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 397.07 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 79415751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).