2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile

C8H6ClNO2 — CID 143794107

IUPAC2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
SMILESN#CC(O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNO2/c9-7-3-1-6(2-4-7)8(11,12)5-10/h1-4,11-12H
InChIKeyNZLZKJYBLHJRQI-UHFFFAOYSA-N
MW183.59 g/mol
LogP1.00
Rot. Bonds1

About 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile

2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile (PubChem CID 143794107) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
PubChem CID143794107
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
SMILESN#CC(O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNO2/c9-7-3-1-6(2-4-7)8(11,12)5-10/h1-4,11-12H
InChIKeyNZLZKJYBLHJRQI-UHFFFAOYSA-N
XLogP1.00
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile (CID 143794107) is 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile is N#CC(O)(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?
The InChIKey is NZLZKJYBLHJRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-7-3-1-6(2-4-7)8(11,12)5-10/h1-4,11-12H.
What are the key properties of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?
2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile has a molecular weight of 183.59 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile is sourced from PubChem (CID 143794107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).