2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile

C8H2Cl5NO — CID 54310950

IUPAC2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile
SMILESN#CC(O)(Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H2Cl5NO/c9-4-1-3(8(13,15)2-14)5(10)7(12)6(4)11/h1,15H
InChIKeySKVHYCHGHOYVNH-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.21
Rot. Bonds1

About 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile

2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile (PubChem CID 54310950) has the molecular formula C8H2Cl5NO and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile
PubChem CID54310950
Molecular FormulaC8H2Cl5NO
Molecular Weight305.38 g/mol
Exact Mass302.86
IUPAC Name2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile
SMILESN#CC(O)(Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H2Cl5NO/c9-4-1-3(8(13,15)2-14)5(10)7(12)6(4)11/h1,15H
InChIKeySKVHYCHGHOYVNH-UHFFFAOYSA-N
XLogP4.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile?
The IUPAC name of 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile (CID 54310950) is 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile.
What is the SMILES notation for 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile?
The canonical SMILES for 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile is N#CC(O)(Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile?
The InChIKey is SKVHYCHGHOYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl5NO/c9-4-1-3(8(13,15)2-14)5(10)7(12)6(4)11/h1,15H.
What are the key properties of 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile?
2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-hydroxy-2-(2,3,4,5-tetrachlorophenyl)acetonitrile is sourced from PubChem (CID 54310950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).