3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile

C15H12ClNO2 — CID 102665777

IUPAC3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cccc(OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12ClNO2/c1-18-13-3-2-4-14(8-13)19-10-12-6-5-11(9-17)7-15(12)16/h2-8H,10H2,1H3
InChIKeyAWSUJJFCLUZPAN-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.80
Rot. Bonds4

About 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile

3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile (PubChem CID 102665777) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
PubChem CID102665777
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1cccc(OCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12ClNO2/c1-18-13-3-2-4-14(8-13)19-10-12-6-5-11(9-17)7-15(12)16/h2-8H,10H2,1H3
InChIKeyAWSUJJFCLUZPAN-UHFFFAOYSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
CID 67990848
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile (CID 102665777) is 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile is COc1cccc(OCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is AWSUJJFCLUZPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-18-13-3-2-4-14(8-13)19-10-12-6-5-11(9-17)7-15(12)16/h2-8H,10H2,1H3.
What are the key properties of 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile?
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 102665777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).