4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile

C15H11Br2NO2 — CID 107738904

IUPAC4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Br)cc(CO)cc2Br)cc1
InChIInChI=1S/C15H11Br2NO2/c16-13-5-12(8-19)6-14(17)15(13)20-9-11-3-1-10(7-18)2-4-11/h1-6,19H,8-9H2
InChIKeyLGXQIVREVWZUDV-UHFFFAOYSA-N
MW397.07 g/mol
LogP4.15
Rot. Bonds4

About 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile

4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile (PubChem CID 107738904) has the molecular formula C15H11Br2NO2 and a molecular weight of 397.07 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
PubChem CID107738904
Molecular FormulaC15H11Br2NO2
Molecular Weight397.07 g/mol
Exact Mass394.92
IUPAC Name4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Br)cc(CO)cc2Br)cc1
InChIInChI=1S/C15H11Br2NO2/c16-13-5-12(8-19)6-14(17)15(13)20-9-11-3-1-10(7-18)2-4-11/h1-6,19H,8-9H2
InChIKeyLGXQIVREVWZUDV-UHFFFAOYSA-N
XLogP4.15
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.07
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739632
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]phenol
CID 107745437
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
1,3-dibromo-5-(bromomethyl)-2-[(4-bromophenyl)methoxy]benzene
CID 107745706
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887
4-[[4-(aminomethyl)-2,6-dibromophenoxy]methyl]phenol
CID 107741447

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile (CID 107738904) is 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2c(Br)cc(CO)cc2Br)cc1.
What is the InChIKey of 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The InChIKey is LGXQIVREVWZUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2/c16-13-5-12(8-19)6-14(17)15(13)20-9-11-3-1-10(7-18)2-4-11/h1-6,19H,8-9H2.
What are the key properties of 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile has a molecular weight of 397.07 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107738904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).