2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile

C11H11Cl2NO — CID 70611357

IUPAC2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(Cl)ccc1CC(C)(Cl)C#N
InChIInChI=1S/C11H11Cl2NO/c1-11(13,7-14)6-8-3-4-9(12)5-10(8)15-2/h3-5H,6H2,1-2H3
InChIKeyVBDYKBVYDKEUJD-UHFFFAOYSA-N
MW244.12 g/mol
LogP3.41
Rot. Bonds3

About 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile

2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 70611357) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile
PubChem CID70611357
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(Cl)ccc1CC(C)(Cl)C#N
InChIInChI=1S/C11H11Cl2NO/c1-11(13,7-14)6-8-3-4-9(12)5-10(8)15-2/h3-5H,6H2,1-2H3
InChIKeyVBDYKBVYDKEUJD-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
CID 141395494
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
1-(2-bromo-2-methylpropyl)-2,4-dimethoxybenzene
CID 82255129
2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 82131291
4-chloro-1-(isocyanomethyl)-2-methoxybenzene
CID 83482535
(4-chloro-2-methoxyphenyl)methanesulfonyl chloride
CID 84708491
1-(2,2-dimethylpropyl)-2,4-dimethoxybenzene;methane
CID 158953080
2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 79016756
2-(4-chloro-2-methoxyphenyl)ethanesulfonyl chloride
CID 83742577
1-[3-(2,4-dimethoxyphenyl)-2-fluoro-2-methylpropyl]-2,4-dimethoxybenzene
CID 175463366
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile (CID 70611357) is 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile is COc1cc(Cl)ccc1CC(C)(Cl)C#N.
What is the InChIKey of 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is VBDYKBVYDKEUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-11(13,7-14)6-8-3-4-9(12)5-10(8)15-2/h3-5H,6H2,1-2H3.
What are the key properties of 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 244.12 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 70611357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).