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

C15H12ClNO — CID 107659195

IUPAC3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(CCl)cc1
InChIInChI=1S/C15H12ClNO/c1-11-2-3-13(10-17)8-15(11)18-14-6-4-12(9-16)5-7-14/h2-8H,9H2,1H3
InChIKeyOOYXTNHWMYLRMK-UHFFFAOYSA-N
MW257.72 g/mol
LogP4.40
Rot. Bonds3

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

3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile (PubChem CID 107659195) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
PubChem CID107659195
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc(CCl)cc1
InChIInChI=1S/C15H12ClNO/c1-11-2-3-13(10-17)8-15(11)18-14-6-4-12(9-16)5-7-14/h2-8H,9H2,1H3
InChIKeyOOYXTNHWMYLRMK-UHFFFAOYSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 54.40
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-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659190
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
CID 105405984
4-(5-tert-butyl-2-methylphenoxy)benzonitrile
CID 140898828
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
3-chloro-4-(4-propylphenoxy)benzonitrile
CID 63513963
3-aminooxy-4-methylbenzonitrile
CID 130500377
4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile
CID 106530597
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile (CID 107659195) is 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ccc(CCl)cc1.
What is the InChIKey of 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The InChIKey is OOYXTNHWMYLRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c1-11-2-3-13(10-17)8-15(11)18-14-6-4-12(9-16)5-7-14/h2-8H,9H2,1H3.
What are the key properties of 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile?
3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile has a molecular weight of 257.72 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107659195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).