5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile

C14H16Cl3NO — CID 139878312

IUPAC5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile
SMILESCC(C)C(C#N)(CCCO)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl3NO/c1-9(2)14(8-18,4-3-5-19)10-6-11(15)13(17)12(16)7-10/h6-7,9,19H,3-5H2,1-2H3
InChIKeyOJMDLGXIHWTLRK-UHFFFAOYSA-N
MW320.65 g/mol
LogP4.84
Rot. Bonds5

About 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile

5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile (PubChem CID 139878312) has the molecular formula C14H16Cl3NO and a molecular weight of 320.65 g/mol. Its IUPAC name is 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile.

Molecular Properties

Compound Name5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile
PubChem CID139878312
Molecular FormulaC14H16Cl3NO
Molecular Weight320.65 g/mol
Exact Mass319.03
IUPAC Name5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile
SMILESCC(C)C(C#N)(CCCO)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl3NO/c1-9(2)14(8-18,4-3-5-19)10-6-11(15)13(17)12(16)7-10/h6-7,9,19H,3-5H2,1-2H3
InChIKeyOJMDLGXIHWTLRK-UHFFFAOYSA-N
XLogP4.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile?
The IUPAC name of 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile (CID 139878312) is 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile.
What is the SMILES notation for 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile?
The canonical SMILES for 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile is CC(C)C(C#N)(CCCO)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile?
The InChIKey is OJMDLGXIHWTLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO/c1-9(2)14(8-18,4-3-5-19)10-6-11(15)13(17)12(16)7-10/h6-7,9,19H,3-5H2,1-2H3.
What are the key properties of 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile?
5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile has a molecular weight of 320.65 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-propan-2-yl-2-(3,4,5-trichlorophenyl)pentanenitrile is sourced from PubChem (CID 139878312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).