3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile

C16H13Cl2NO — CID 102668796

IUPAC3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cccc(CCl)c1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13Cl2NO/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
InChIKeyDWSLIDZIQLYOHE-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.84
Rot. Bonds4

About 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile

3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile (PubChem CID 102668796) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
PubChem CID102668796
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cccc(CCl)c1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13Cl2NO/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
InChIKeyDWSLIDZIQLYOHE-UHFFFAOYSA-N
XLogP4.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.84
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

4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
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
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 102665948

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile (CID 102668796) is 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile is Cc1cccc(CCl)c1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
The InChIKey is DWSLIDZIQLYOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO/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 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile has a molecular weight of 306.19 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 102668796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).