(2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile

C5H8ClNO — CID 131113490

IUPAC(2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile
SMILESC[C@@H](Cl)[C@](C)(O)C#N
InChIInChI=1S/C5H8ClNO/c1-4(6)5(2,8)3-7/h4,8H,1-2H3/t4-,5-/m1/s1
InChIKeyKHGTVEPWKFSOLL-RFZPGFLSSA-N
MW133.58 g/mol
LogP0.89
Rot. Bonds1

About (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile

(2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile (PubChem CID 131113490) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile.

Molecular Properties

Compound Name(2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile
PubChem CID131113490
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name(2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile
SMILESC[C@@H](Cl)[C@](C)(O)C#N
InChIInChI=1S/C5H8ClNO/c1-4(6)5(2,8)3-7/h4,8H,1-2H3/t4-,5-/m1/s1
InChIKeyKHGTVEPWKFSOLL-RFZPGFLSSA-N
XLogP0.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 50.89
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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Related Compounds

CID 15073276
CID 15073276
CID 97042204
CID 97042204
CID 11815849
CID 11815849
CID 12848373
CID 12848373
CID 22561338
CID 22561338
CID 140092840
CID 140092840
CID 55302243
CID 55302243
CID 55302284
CID 55302284
CID 55302440
CID 55302440
CID 55302774
CID 55302774
CID 55303165
CID 55303165
CID 55303372
CID 55303372

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile?
The IUPAC name of (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile (CID 131113490) is (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile.
What is the SMILES notation for (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile?
The canonical SMILES for (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile is C[C@@H](Cl)[C@](C)(O)C#N.
What is the InChIKey of (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile?
The InChIKey is KHGTVEPWKFSOLL-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-4(6)5(2,8)3-7/h4,8H,1-2H3/t4-,5-/m1/s1.
What are the key properties of (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile?
(2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile has a molecular weight of 133.58 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-chloro-2-hydroxy-2-methylbutanenitrile is sourced from PubChem (CID 131113490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).