2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile

C15H12ClNO — CID 107107572

IUPAC2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO/c1-11-3-2-4-13(9-17)15(11)18-10-12-5-7-14(16)8-6-12/h2-8H,10H2,1H3
InChIKeyAJVSDMLRNQTQOX-UHFFFAOYSA-N
MW257.72 g/mol
LogP4.10
Rot. Bonds3

About 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile

2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile (PubChem CID 107107572) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
PubChem CID107107572
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO/c1-11-3-2-4-13(9-17)15(11)18-10-12-5-7-14(16)8-6-12/h2-8H,10H2,1H3
InChIKeyAJVSDMLRNQTQOX-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methoxyphenyl)methoxy]-3-methylbenzonitrile
CID 107107472
2-[(4-chlorophenyl)methoxy]-1-methyl-3-phenoxybenzene
CID 54377067
2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
CID 107882453
2-(2,2-difluoroethoxy)-3-methylbenzonitrile
CID 107107597
2-[(4-chlorophenyl)methoxy]-6-methylpyridine-3-carbonitrile
CID 65126494
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
CID 22688350
1-chloro-3-methyl-2-phenylmethoxybenzene
CID 71366901
2-[(4-iodophenyl)methoxy]-1,3-dimethylbenzene
CID 65489726
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
1-[4-[(4-chlorophenyl)methoxy]-3,5-dimethylphenyl]-N-methylmethanamine
CID 60878557
4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile
CID 114322730

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile (CID 107107572) is 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile is Cc1cccc(C#N)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile?
The InChIKey is AJVSDMLRNQTQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c1-11-3-2-4-13(9-17)15(11)18-10-12-5-7-14(16)8-6-12/h2-8H,10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile?
2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile has a molecular weight of 257.72 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile is sourced from PubChem (CID 107107572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).