2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile

C9H6BrCl2NO — CID 22241513

IUPAC2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(Cl)cc1CBr
InChIInChI=1S/C9H6BrCl2NO/c10-5-6-3-7(11)4-8(12)9(6)14-2-1-13/h3-4H,2,5H2
InChIKeyYGYLYDPPSJSHDL-UHFFFAOYSA-N
MW294.96 g/mol
LogP3.79
Rot. Bonds3

About 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile

2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile (PubChem CID 22241513) has the molecular formula C9H6BrCl2NO and a molecular weight of 294.96 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
PubChem CID22241513
Molecular FormulaC9H6BrCl2NO
Molecular Weight294.96 g/mol
Exact Mass292.90
IUPAC Name2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(Cl)cc1CBr
InChIInChI=1S/C9H6BrCl2NO/c10-5-6-3-7(11)4-8(12)9(6)14-2-1-13/h3-4H,2,5H2
InChIKeyYGYLYDPPSJSHDL-UHFFFAOYSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.96
LogP ≤ 53.79
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

1-(bromomethyl)-3,5-dichloro-2-(2,4-dimethylpentoxy)benzene
CID 114200333
1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
CID 65458771
1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene
CID 115514411
1-(bromomethyl)-3,5-dichloro-2-[(2,3-dichlorophenyl)methoxy]benzene
CID 107306917
1-(bromomethyl)-3,5-dichloro-2-(2-phenylethoxy)benzene
CID 43516371
1-(bromomethyl)-3,5-dichloro-2-[(4-ethylphenyl)methoxy]benzene
CID 63535878
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
CID 43516353
4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
CID 60888481
5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole
CID 112641139
2-[2-[2-(bromomethyl)-4,6-dichlorophenoxy]ethyl]pyridine
CID 60891469
2-(2,6-dichlorophenoxy)acetonitrile
CID 2799245

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile?
The IUPAC name of 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile (CID 22241513) is 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile is N#CCOc1c(Cl)cc(Cl)cc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile?
The InChIKey is YGYLYDPPSJSHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2NO/c10-5-6-3-7(11)4-8(12)9(6)14-2-1-13/h3-4H,2,5H2.
What are the key properties of 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile?
2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile has a molecular weight of 294.96 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile is sourced from PubChem (CID 22241513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).