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

C16H14BrNO2 — CID 107283816

IUPAC4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2cc(Br)ccc2C)ccc1C#N
InChIInChI=1S/C16H14BrNO2/c1-11-3-6-14(17)8-15(11)20-10-12-4-5-13(9-18)16(7-12)19-2/h3-8H,10H2,1-2H3
InChIKeyLPIZHFBHTXLDDC-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.22
Rot. Bonds4

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

4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile (PubChem CID 107283816) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
PubChem CID107283816
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2cc(Br)ccc2C)ccc1C#N
InChIInChI=1S/C16H14BrNO2/c1-11-3-6-14(17)8-15(11)20-10-12-4-5-13(9-18)16(7-12)19-2/h3-8H,10H2,1-2H3
InChIKeyLPIZHFBHTXLDDC-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

5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339533
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
4-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-2-methoxybenzonitrile
CID 106785823
5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107881454

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile (CID 107283816) is 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile is COc1cc(COc2cc(Br)ccc2C)ccc1C#N.
What is the InChIKey of 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile?
The InChIKey is LPIZHFBHTXLDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-3-6-14(17)8-15(11)20-10-12-4-5-13(9-18)16(7-12)19-2/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile?
4-[(5-bromo-2-methylphenoxy)methyl]-2-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 4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 107283816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).