3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile

C12H13Cl2NO2 — CID 165368355

IUPAC3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C12H13Cl2NO2/c1-12(2,16)9-5-8(7-15)11(10(14)6-9)17-4-3-13/h5-6,16H,3-4H2,1-2H3
InChIKeyCSOZENNOLPWYJD-UHFFFAOYSA-N
MW274.15 g/mol
LogP3.06
Rot. Bonds4

About 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile

3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile (PubChem CID 165368355) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile
PubChem CID165368355
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C12H13Cl2NO2/c1-12(2,16)9-5-8(7-15)11(10(14)6-9)17-4-3-13/h5-6,16H,3-4H2,1-2H3
InChIKeyCSOZENNOLPWYJD-UHFFFAOYSA-N
XLogP3.06
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile (CID 165368355) is 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile is CC(C)(O)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile?
The InChIKey is CSOZENNOLPWYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-12(2,16)9-5-8(7-15)11(10(14)6-9)17-4-3-13/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile has a molecular weight of 274.15 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-(2-hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 165368355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).