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

C15H12ClNO — CID 107659207

IUPAC3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cccc(CCl)c1
InChIInChI=1S/C15H12ClNO/c1-11-5-6-13(10-17)8-15(11)18-14-4-2-3-12(7-14)9-16/h2-8H,9H2,1H3
InChIKeyXNHDYTANXOMFCY-UHFFFAOYSA-N
MW257.72 g/mol
LogP4.40
Rot. Bonds3

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

3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile (PubChem CID 107659207) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
PubChem CID107659207
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cccc(CCl)c1
InChIInChI=1S/C15H12ClNO/c1-11-5-6-13(10-17)8-15(11)18-14-4-2-3-12(7-14)9-16/h2-8H,9H2,1H3
InChIKeyXNHDYTANXOMFCY-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-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659195
3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659190
1-(chloromethyl)-3-(2-methylphenoxy)benzene
CID 112594476
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107658671
2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
CID 112594505
1-(chloromethyl)-3-(3-methoxyphenoxy)benzene
CID 19421777
3-(3-ethylphenoxy)benzonitrile
CID 66843456
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile (CID 107659207) is 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1cccc(CCl)c1.
What is the InChIKey of 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile?
The InChIKey is XNHDYTANXOMFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c1-11-5-6-13(10-17)8-15(11)18-14-4-2-3-12(7-14)9-16/h2-8H,9H2,1H3.
What are the key properties of 3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile?
3-[3-(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-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107659207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).