3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile

C15H11Cl2NO — CID 107659190

IUPAC3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(CCl)cc1Cl
InChIInChI=1S/C15H11Cl2NO/c1-10-2-3-12(9-18)7-15(10)19-14-5-4-11(8-16)6-13(14)17/h2-7H,8H2,1H3
InChIKeyRARRWFIMAWFECQ-UHFFFAOYSA-N
MW292.17 g/mol
LogP5.05
Rot. Bonds3

About 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile

3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile (PubChem CID 107659190) has the molecular formula C15H11Cl2NO and a molecular weight of 292.17 g/mol. Its IUPAC name is 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
PubChem CID107659190
Molecular FormulaC15H11Cl2NO
Molecular Weight292.17 g/mol
Exact Mass291.02
IUPAC Name3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(CCl)cc1Cl
InChIInChI=1S/C15H11Cl2NO/c1-10-2-3-12(9-18)7-15(10)19-14-5-4-11(8-16)6-13(14)17/h2-7H,8H2,1H3
InChIKeyRARRWFIMAWFECQ-UHFFFAOYSA-N
XLogP5.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.17
LogP ≤ 55.05
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-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659195
3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile
CID 107658696
ethyl 2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]acetate
CID 58856155
5-chloro-2-[2-chloro-4-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 81152086
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
3-aminooxy-4-methylbenzonitrile
CID 130500377
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
3-chloro-4-(4-propylphenoxy)benzonitrile
CID 63513963
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
2-[3-chloro-4-(5-chloro-2-methylphenoxy)phenyl]ethanamine
CID 81160082
3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 114061702

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile (CID 107659190) is 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ccc(CCl)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The InChIKey is RARRWFIMAWFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO/c1-10-2-3-12(9-18)7-15(10)19-14-5-4-11(8-16)6-13(14)17/h2-7H,8H2,1H3.
What are the key properties of 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile has a molecular weight of 292.17 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107659190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).