2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile

C17H14ClNO2 — CID 114323709

IUPAC2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2cccc(Cl)c2C#N)cc1C
InChIInChI=1S/C17H14ClNO2/c1-11-6-7-13(8-12(11)2)16(20)10-21-17-5-3-4-15(18)14(17)9-19/h3-8H,10H2,1-2H3
InChIKeyMJPQBNZZMZCSID-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.09
Rot. Bonds4

About 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile

2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 114323709) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID114323709
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2cccc(Cl)c2C#N)cc1C
InChIInChI=1S/C17H14ClNO2/c1-11-6-7-13(8-12(11)2)16(20)10-21-17-5-3-4-15(18)14(17)9-19/h3-8H,10H2,1-2H3
InChIKeyMJPQBNZZMZCSID-UHFFFAOYSA-N
XLogP4.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[2-(4-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323687
2-chloro-6-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 114323689
2-chloro-6-phenacyloxybenzonitrile
CID 113277419
2-chloro-6-[2-(2-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323691
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
2-chloro-6-(3-methoxy-2-oxopropoxy)benzonitrile
CID 107508195
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 23826491
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
2-(3-chloro-2-cyanophenoxy)-N-ethyl-N-methylacetamide
CID 79035646
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)phenoxy]ethanone
CID 107712866

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile (CID 114323709) is 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile is Cc1ccc(C(=O)COc2cccc(Cl)c2C#N)cc1C.
What is the InChIKey of 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is MJPQBNZZMZCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-11-6-7-13(8-12(11)2)16(20)10-21-17-5-3-4-15(18)14(17)9-19/h3-8H,10H2,1-2H3.
What are the key properties of 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile?
2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 299.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 114323709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).