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

C11H12BrNO3 — CID 43516832

IUPAC2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
SMILESCOc1cc(CBr)cc(OC)c1OCC#N
InChIInChI=1S/C11H12BrNO3/c1-14-9-5-8(7-12)6-10(15-2)11(9)16-4-3-13/h5-6H,4,7H2,1-2H3
InChIKeyMPPIFCHJCWBKOA-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.50
Rot. Bonds5

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

2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile (PubChem CID 43516832) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
PubChem CID43516832
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
SMILESCOc1cc(CBr)cc(OC)c1OCC#N
InChIInChI=1S/C11H12BrNO3/c1-14-9-5-8(7-12)6-10(15-2)11(9)16-4-3-13/h5-6H,4,7H2,1-2H3
InChIKeyMPPIFCHJCWBKOA-UHFFFAOYSA-N
XLogP2.50
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2-ethoxy-1,3-dimethoxybenzene
CID 43516810
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
2-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]pyrimidine
CID 62700324
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
2-[5-(2-aminoethyl)-2-methoxyphenoxy]acetonitrile
CID 60904745
5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484428
5-(bromomethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43516816

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile (CID 43516832) is 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile is COc1cc(CBr)cc(OC)c1OCC#N.
What is the InChIKey of 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile?
The InChIKey is MPPIFCHJCWBKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-14-9-5-8(7-12)6-10(15-2)11(9)16-4-3-13/h5-6H,4,7H2,1-2H3.
What are the key properties of 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile?
2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile has a molecular weight of 286.12 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile is sourced from PubChem (CID 43516832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).