3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile

C16H14ClNO — CID 102665776

IUPAC3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cccc(OCc2ccc(C#N)cc2Cl)c1C
InChIInChI=1S/C16H14ClNO/c1-11-4-3-5-16(12(11)2)19-10-14-7-6-13(9-18)8-15(14)17/h3-8H,10H2,1-2H3
InChIKeyIAGTWFSEENNMFC-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.41
Rot. Bonds3

About 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile

3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile (PubChem CID 102665776) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
PubChem CID102665776
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cccc(OCc2ccc(C#N)cc2Cl)c1C
InChIInChI=1S/C16H14ClNO/c1-11-4-3-5-16(12(11)2)19-10-14-7-6-13(9-18)8-15(14)17/h3-8H,10H2,1-2H3
InChIKeyIAGTWFSEENNMFC-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]-3-chlorobenzonitrile
CID 102668801
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile (CID 102665776) is 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile is Cc1cccc(OCc2ccc(C#N)cc2Cl)c1C.
What is the InChIKey of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile?
The InChIKey is IAGTWFSEENNMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-4-3-5-16(12(11)2)19-10-14-7-6-13(9-18)8-15(14)17/h3-8H,10H2,1-2H3.
What are the key properties of 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile?
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile has a molecular weight of 271.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 102665776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).