4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile

C16H13BrClNO — CID 102668801

IUPAC4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
SMILESCc1cccc(CBr)c1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13BrClNO/c1-11-3-2-4-13(8-17)16(11)20-10-14-6-5-12(9-19)7-15(14)18/h2-7H,8,10H2,1H3
InChIKeyFRQFBJFZOPEPFG-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.99
Rot. Bonds4

About 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile

4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102668801) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102668801
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
SMILESCc1cccc(CBr)c1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13BrClNO/c1-11-3-2-4-13(8-17)16(11)20-10-14-6-5-12(9-19)7-15(14)18/h2-7H,8,10H2,1H3
InChIKeyFRQFBJFZOPEPFG-UHFFFAOYSA-N
XLogP4.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668791
1-(bromomethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 112614167
1-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzene
CID 114850389
4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115951804
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile (CID 102668801) is 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile is Cc1cccc(CBr)c1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is FRQFBJFZOPEPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-11-3-2-4-13(8-17)16(11)20-10-14-6-5-12(9-19)7-15(14)18/h2-7H,8,10H2,1H3.
What are the key properties of 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile?
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 350.64 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).