3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile

C16H12ClNO2 — CID 60971514

IUPAC3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccccc1C(=O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H12ClNO2/c1-11-4-2-3-5-13(11)15(19)10-20-16-7-6-12(9-18)8-14(16)17/h2-8H,10H2,1H3
InChIKeyUXQOVTKNUCPDQM-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.78
Rot. Bonds4

About 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile

3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 60971514) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID60971514
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccccc1C(=O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H12ClNO2/c1-11-4-2-3-5-13(11)15(19)10-20-16-7-6-12(9-18)8-14(16)17/h2-8H,10H2,1H3
InChIKeyUXQOVTKNUCPDQM-UHFFFAOYSA-N
XLogP3.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976981
2-(2-chloro-4-cyanophenoxy)-N-methyl-N-phenylacetamide
CID 8975576
3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976583
3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 51217000
2-(2-chloro-4-cyanophenoxy)-3-methylbenzoic acid
CID 63092622
2-(2-chloro-4-cyanophenoxy)-N-ethyl-N-phenylacetamide
CID 8976144
3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 116692131
(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
CID 55236523
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
3-chloro-4-(2,3-dichloroprop-2-enoxy)benzonitrile
CID 79168432
1-(2-bromophenyl)-2-(2-chloro-4-methylphenoxy)ethanone
CID 62673255
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile (CID 60971514) is 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile is Cc1ccccc1C(=O)COc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is UXQOVTKNUCPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-11-4-2-3-5-13(11)15(19)10-20-16-7-6-12(9-18)8-14(16)17/h2-8H,10H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile?
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 60971514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).