3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile

C16H14BrNO2 — CID 107283826

IUPAC3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1cc(Br)ccc1C
InChIInChI=1S/C16H14BrNO2/c1-11-3-5-14(17)8-16(11)20-10-13-7-12(9-18)4-6-15(13)19-2/h3-8H,10H2,1-2H3
InChIKeySSMBGOKTRMELRN-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.22
Rot. Bonds4

About 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile

3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile (PubChem CID 107283826) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
PubChem CID107283826
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1cc(Br)ccc1C
InChIInChI=1S/C16H14BrNO2/c1-11-3-5-14(17)8-16(11)20-10-13-7-12(9-18)4-6-15(13)19-2/h3-8H,10H2,1-2H3
InChIKeySSMBGOKTRMELRN-UHFFFAOYSA-N
XLogP4.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methylphenoxy)methyl]-4-chloro-1-methoxybenzene
CID 107284239
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
CID 107098307
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 114415764
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
CID 103893874
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 114061702
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile (CID 107283826) is 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1COc1cc(Br)ccc1C.
What is the InChIKey of 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile?
The InChIKey is SSMBGOKTRMELRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-3-5-14(17)8-16(11)20-10-13-7-12(9-18)4-6-15(13)19-2/h3-8H,10H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile?
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile has a molecular weight of 332.20 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 107283826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).