2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile

C7H11Cl2NO — CID 15534214

IUPAC2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)C(Cl)(Cl)C#N
InChIInChI=1S/C7H11Cl2NO/c1-6(2,3)5(11)7(8,9)4-10/h5,11H,1-3H3
InChIKeyBRAGPAVMUHWEOQ-UHFFFAOYSA-N
MW196.08 g/mol
LogP2.09
Rot. Bonds1

About 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile

2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 15534214) has the molecular formula C7H11Cl2NO and a molecular weight of 196.08 g/mol. Its IUPAC name is 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID15534214
Molecular FormulaC7H11Cl2NO
Molecular Weight196.08 g/mol
Exact Mass195.02
IUPAC Name2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)C(Cl)(Cl)C#N
InChIInChI=1S/C7H11Cl2NO/c1-6(2,3)5(11)7(8,9)4-10/h5,11H,1-3H3
InChIKeyBRAGPAVMUHWEOQ-UHFFFAOYSA-N
XLogP2.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile (CID 15534214) is 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile is CC(C)(C)C(O)C(Cl)(Cl)C#N.
What is the InChIKey of 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is BRAGPAVMUHWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO/c1-6(2,3)5(11)7(8,9)4-10/h5,11H,1-3H3.
What are the key properties of 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile?
2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 196.08 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 15534214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).