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

C15H10Br2ClNO — CID 107745376

IUPAC4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Br)cc(CCl)cc2Br)cc1
InChIInChI=1S/C15H10Br2ClNO/c16-13-5-12(7-18)6-14(17)15(13)20-9-11-3-1-10(8-19)2-4-11/h1-6H,7,9H2
InChIKeyXMGUSGCHRUGNBY-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.40
Rot. Bonds4

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

4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile (PubChem CID 107745376) has the molecular formula C15H10Br2ClNO and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
PubChem CID107745376
Molecular FormulaC15H10Br2ClNO
Molecular Weight415.51 g/mol
Exact Mass412.88
IUPAC Name4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Br)cc(CCl)cc2Br)cc1
InChIInChI=1S/C15H10Br2ClNO/c16-13-5-12(7-18)6-14(17)15(13)20-9-11-3-1-10(8-19)2-4-11/h1-6H,7,9H2
InChIKeyXMGUSGCHRUGNBY-UHFFFAOYSA-N
XLogP5.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107738904
4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739632
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]phenol
CID 107745437
1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
CID 107745218
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile
CID 43516336
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile (CID 107745376) is 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2c(Br)cc(CCl)cc2Br)cc1.
What is the InChIKey of 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile?
The InChIKey is XMGUSGCHRUGNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2ClNO/c16-13-5-12(7-18)6-14(17)15(13)20-9-11-3-1-10(8-19)2-4-11/h1-6H,7,9H2.
What are the key properties of 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile?
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile has a molecular weight of 415.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107745376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).