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

C15H11Br2NO2 — CID 79415836

IUPAC4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(Br)c(OCc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C15H11Br2NO2/c1-19-14-6-13(17)15(7-12(14)16)20-9-11-4-2-10(8-18)3-5-11/h2-7H,9H2,1H3
InChIKeyKNERWTKFQOOWML-UHFFFAOYSA-N
MW397.07 g/mol
LogP4.67
Rot. Bonds4

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

4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile (PubChem CID 79415836) has the molecular formula C15H11Br2NO2 and a molecular weight of 397.07 g/mol. Its IUPAC name is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
PubChem CID79415836
Molecular FormulaC15H11Br2NO2
Molecular Weight397.07 g/mol
Exact Mass394.92
IUPAC Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cc(Br)c(OCc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C15H11Br2NO2/c1-19-14-6-13(17)15(7-12(14)16)20-9-11-4-2-10(8-18)3-5-11/h2-7H,9H2,1H3
InChIKeyKNERWTKFQOOWML-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

4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067
4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107738904
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688418
4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]benzonitrile
CID 26054579

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile (CID 79415836) is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile is COc1cc(Br)c(OCc2ccc(C#N)cc2)cc1Br.
What is the InChIKey of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is KNERWTKFQOOWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2/c1-19-14-6-13(17)15(7-12(14)16)20-9-11-4-2-10(8-18)3-5-11/h2-7H,9H2,1H3.
What are the key properties of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile?
4-[(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 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 79415836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).