5-chloro-2-hydroxy-2-methylpentanenitrile

C6H10ClNO — CID 22561338

IUPAC5-chloro-2-hydroxy-2-methylpentanenitrile
SMILESCC(O)(C#N)CCCCl
InChIInChI=1S/C6H10ClNO/c1-6(9,5-8)3-2-4-7/h9H,2-4H2,1H3
InChIKeyODDQRYAYPPBNBH-UHFFFAOYSA-N
MW147.60 g/mol
LogP1.28
Rot. Bonds3

About 5-chloro-2-hydroxy-2-methylpentanenitrile

5-chloro-2-hydroxy-2-methylpentanenitrile (PubChem CID 22561338) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-2-methylpentanenitrile.

Molecular Properties

Compound Name5-chloro-2-hydroxy-2-methylpentanenitrile
PubChem CID22561338
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name5-chloro-2-hydroxy-2-methylpentanenitrile
SMILESCC(O)(C#N)CCCCl
InChIInChI=1S/C6H10ClNO/c1-6(9,5-8)3-2-4-7/h9H,2-4H2,1H3
InChIKeyODDQRYAYPPBNBH-UHFFFAOYSA-N
XLogP1.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.28
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 5-chloro-2-hydroxy-2-methylpentanenitrile?
The IUPAC name of 5-chloro-2-hydroxy-2-methylpentanenitrile (CID 22561338) is 5-chloro-2-hydroxy-2-methylpentanenitrile.
What is the SMILES notation for 5-chloro-2-hydroxy-2-methylpentanenitrile?
The canonical SMILES for 5-chloro-2-hydroxy-2-methylpentanenitrile is CC(O)(C#N)CCCCl.
What is the InChIKey of 5-chloro-2-hydroxy-2-methylpentanenitrile?
The InChIKey is ODDQRYAYPPBNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-6(9,5-8)3-2-4-7/h9H,2-4H2,1H3.
What are the key properties of 5-chloro-2-hydroxy-2-methylpentanenitrile?
5-chloro-2-hydroxy-2-methylpentanenitrile has a molecular weight of 147.60 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-2-methylpentanenitrile is sourced from PubChem (CID 22561338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).