2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile

C6H9Cl2NO2 — CID 91050751

IUPAC2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile
SMILESCC(O)C(C#N)(CO)C(Cl)Cl
InChIInChI=1S/C6H9Cl2NO2/c1-4(11)6(2-9,3-10)5(7)8/h4-5,10-11H,3H2,1H3
InChIKeyZJJCPVRURFVUHE-UHFFFAOYSA-N
MW198.05 g/mol
LogP0.67
Rot. Bonds3

About 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile

2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile (PubChem CID 91050751) has the molecular formula C6H9Cl2NO2 and a molecular weight of 198.05 g/mol. Its IUPAC name is 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile.

Molecular Properties

Compound Name2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile
PubChem CID91050751
Molecular FormulaC6H9Cl2NO2
Molecular Weight198.05 g/mol
Exact Mass197.00
IUPAC Name2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile
SMILESCC(O)C(C#N)(CO)C(Cl)Cl
InChIInChI=1S/C6H9Cl2NO2/c1-4(11)6(2-9,3-10)5(7)8/h4-5,10-11H,3H2,1H3
InChIKeyZJJCPVRURFVUHE-UHFFFAOYSA-N
XLogP0.67
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile?
The IUPAC name of 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile (CID 91050751) is 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile.
What is the SMILES notation for 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile?
The canonical SMILES for 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile is CC(O)C(C#N)(CO)C(Cl)Cl.
What is the InChIKey of 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile?
The InChIKey is ZJJCPVRURFVUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2NO2/c1-4(11)6(2-9,3-10)5(7)8/h4-5,10-11H,3H2,1H3.
What are the key properties of 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile?
2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile has a molecular weight of 198.05 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile is sourced from PubChem (CID 91050751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).