(2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile

C6H10ClNO — CID 55298382

IUPAC(2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(CCl)[C@@H](O)C#N
InChIInChI=1S/C6H10ClNO/c1-6(2,4-7)5(9)3-8/h5,9H,4H2,1-2H3/t5-/m0/s1
InChIKeyUTRSMSHVIDVBLM-YFKPBYRVSA-N
MW147.60 g/mol
LogP1.14
Rot. Bonds2

About (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile

(2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile (PubChem CID 55298382) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name(2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile
PubChem CID55298382
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name(2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(CCl)[C@@H](O)C#N
InChIInChI=1S/C6H10ClNO/c1-6(2,4-7)5(9)3-8/h5,9H,4H2,1-2H3/t5-/m0/s1
InChIKeyUTRSMSHVIDVBLM-YFKPBYRVSA-N
XLogP1.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile?
The IUPAC name of (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile (CID 55298382) is (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile.
What is the SMILES notation for (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile?
The canonical SMILES for (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile is CC(C)(CCl)[C@@H](O)C#N.
What is the InChIKey of (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile?
The InChIKey is UTRSMSHVIDVBLM-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-6(2,4-7)5(9)3-8/h5,9H,4H2,1-2H3/t5-/m0/s1.
What are the key properties of (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile?
(2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile has a molecular weight of 147.60 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile is sourced from PubChem (CID 55298382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).