2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile

C11H12BrNO2 — CID 43366835

IUPAC2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
SMILESCCOc1cccc(CBr)c1OCC#N
InChIInChI=1S/C11H12BrNO2/c1-2-14-10-5-3-4-9(8-12)11(10)15-7-6-13/h3-5H,2,7-8H2,1H3
InChIKeyFOVMOSRLCBYBIL-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile

2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile (PubChem CID 43366835) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
PubChem CID43366835
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
SMILESCCOc1cccc(CBr)c1OCC#N
InChIInChI=1S/C11H12BrNO2/c1-2-14-10-5-3-4-9(8-12)11(10)15-7-6-13/h3-5H,2,7-8H2,1H3
InChIKeyFOVMOSRLCBYBIL-UHFFFAOYSA-N
XLogP2.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
2-[2-(2-aminoethyl)-6-ethoxyphenoxy]acetonitrile
CID 60905803
2-[2-ethoxy-6-(ethylaminomethyl)phenoxy]acetonitrile
CID 60882840
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
CID 61392074
2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile
CID 22241375
1-(bromomethyl)-2-[(2-bromophenyl)methoxy]-3-ethoxybenzene
CID 43366838
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-ethoxybenzene
CID 43659013
1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43174682
1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410402
1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene
CID 63536030
2-[2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile (CID 43366835) is 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile is CCOc1cccc(CBr)c1OCC#N.
What is the InChIKey of 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile?
The InChIKey is FOVMOSRLCBYBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-14-10-5-3-4-9(8-12)11(10)15-7-6-13/h3-5H,2,7-8H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile?
2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile has a molecular weight of 270.13 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 43366835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).