2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile

C9H7Br2NO — CID 61392074

IUPAC2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
SMILESN#CCOc1c(Br)cccc1CBr
InChIInChI=1S/C9H7Br2NO/c10-6-7-2-1-3-8(11)9(7)13-5-4-12/h1-3H,5-6H2
InChIKeyIPQHWZYWGJWKBY-UHFFFAOYSA-N
MW304.97 g/mol
LogP3.25
Rot. Bonds3

About 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile

2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile (PubChem CID 61392074) has the molecular formula C9H7Br2NO and a molecular weight of 304.97 g/mol. Its IUPAC name is 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
PubChem CID61392074
Molecular FormulaC9H7Br2NO
Molecular Weight304.97 g/mol
Exact Mass302.89
IUPAC Name2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
SMILESN#CCOc1c(Br)cccc1CBr
InChIInChI=1S/C9H7Br2NO/c10-6-7-2-1-3-8(11)9(7)13-5-4-12/h1-3H,5-6H2
InChIKeyIPQHWZYWGJWKBY-UHFFFAOYSA-N
XLogP3.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.97
LogP ≤ 53.25
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

2-[2-(2-aminopropyl)-6-bromophenoxy]acetonitrile
CID 61392513
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile
CID 22241375
2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
CID 43366835
2-[2-bromo-6-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 61391071
4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253195
1-bromo-3-(bromomethyl)-2-(methoxymethoxy)benzene
CID 65364520
2-bromo-5-[[2-bromo-6-(bromomethyl)phenoxy]methyl]thiophene
CID 55224001
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262
1-bromo-3-(bromomethyl)-2-(2-methylsulfonylethoxy)benzene
CID 61392210
1-bromo-3-(bromomethyl)-2-[(3-fluorophenyl)methoxy]benzene
CID 63536395

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile (CID 61392074) is 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile is N#CCOc1c(Br)cccc1CBr.
What is the InChIKey of 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile?
The InChIKey is IPQHWZYWGJWKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO/c10-6-7-2-1-3-8(11)9(7)13-5-4-12/h1-3H,5-6H2.
What are the key properties of 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile?
2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile has a molecular weight of 304.97 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile is sourced from PubChem (CID 61392074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).