2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile

C12H11Cl2NO — CID 19823670

IUPAC2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
SMILESN#CC(O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C12H11Cl2NO/c13-9-3-2-8(6-10(9)14)12(4-1-5-12)11(16)7-15/h2-3,6,11,16H,1,4-5H2
InChIKeyZVQKOXVFRDBHRS-UHFFFAOYSA-N
MW256.13 g/mol
LogP3.30
Rot. Bonds2

About 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile

2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile (PubChem CID 19823670) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
PubChem CID19823670
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
SMILESN#CC(O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C12H11Cl2NO/c13-9-3-2-8(6-10(9)14)12(4-1-5-12)11(16)7-15/h2-3,6,11,16H,1,4-5H2
InChIKeyZVQKOXVFRDBHRS-UHFFFAOYSA-N
XLogP3.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile (CID 19823670) is 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile is N#CC(O)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile?
The InChIKey is ZVQKOXVFRDBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c13-9-3-2-8(6-10(9)14)12(4-1-5-12)11(16)7-15/h2-3,6,11,16H,1,4-5H2.
What are the key properties of 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile?
2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile has a molecular weight of 256.13 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile is sourced from PubChem (CID 19823670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).