4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile

C15H12BrNO — CID 22688388

IUPAC4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C15H12BrNO/c1-11-2-7-15(14(16)8-11)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3
InChIKeyQJXFUTBXDWSVRL-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.21
Rot. Bonds3

About 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile

4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile (PubChem CID 22688388) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
PubChem CID22688388
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
SMILESCc1ccc(OCc2ccc(C#N)cc2)c(Br)c1
InChIInChI=1S/C15H12BrNO/c1-11-2-7-15(14(16)8-11)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3
InChIKeyQJXFUTBXDWSVRL-UHFFFAOYSA-N
XLogP4.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
CID 60889996
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688418
4-[(5-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 41459059
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile (CID 22688388) is 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile is Cc1ccc(OCc2ccc(C#N)cc2)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile?
The InChIKey is QJXFUTBXDWSVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-11-2-7-15(14(16)8-11)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3.
What are the key properties of 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile?
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile has a molecular weight of 302.17 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).