3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile

C11H11Cl2NO — CID 82085345

IUPAC3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO/c1-11(2,6-14)7-15-10-4-3-8(12)5-9(10)13/h3-5H,7H2,1-2H3
InChIKeyHAOAUBLQBNGHOC-UHFFFAOYSA-N
MW244.12 g/mol
LogP3.92
Rot. Bonds3

About 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile

3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile (PubChem CID 82085345) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
PubChem CID82085345
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO/c1-11(2,6-14)7-15-10-4-3-8(12)5-9(10)13/h3-5H,7H2,1-2H3
InChIKeyHAOAUBLQBNGHOC-UHFFFAOYSA-N
XLogP3.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195
2-[(2,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368257
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
1,4-dichloro-2-(2,2-dimethylpropoxy)benzene
CID 66988103
4-(2,4-dichlorophenoxy)-N,2-dimethylbutan-2-amine
CID 94693280
N-[cyano(propan-2-yloxy)methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 139932008
2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate
CID 110191882
3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile
CID 114493855

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile (CID 82085345) is 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile is CC(C)(C#N)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile?
The InChIKey is HAOAUBLQBNGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-11(2,6-14)7-15-10-4-3-8(12)5-9(10)13/h3-5H,7H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile?
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile has a molecular weight of 244.12 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 82085345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).