2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile

C10H9Cl2NO2 — CID 63632067

IUPAC2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(Cl)C#N)c(Cl)c1OC
InChIInChI=1S/C10H9Cl2NO2/c1-14-8-4-3-6(7(11)5-13)9(12)10(8)15-2/h3-4,7H,1-2H3
InChIKeyQEGGPCQSBPAHLT-UHFFFAOYSA-N
MW246.09 g/mol
LogP3.16
Rot. Bonds3

About 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile

2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile (PubChem CID 63632067) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
PubChem CID63632067
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(Cl)C#N)c(Cl)c1OC
InChIInChI=1S/C10H9Cl2NO2/c1-14-8-4-3-6(7(11)5-13)9(12)10(8)15-2/h3-4,7H,1-2H3
InChIKeyQEGGPCQSBPAHLT-UHFFFAOYSA-N
XLogP3.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 63632909
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-propylpiperazin-1-yl)acetonitrile
CID 112540006
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
CID 142496645
2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
CID 116964591
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 63630984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile (CID 63632067) is 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile is COc1ccc(C(Cl)C#N)c(Cl)c1OC.
What is the InChIKey of 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile?
The InChIKey is QEGGPCQSBPAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-14-8-4-3-6(7(11)5-13)9(12)10(8)15-2/h3-4,7H,1-2H3.
What are the key properties of 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile?
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile has a molecular weight of 246.09 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 63632067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).