3-chloro-2-hydroxy-2-methylpropanenitrile

C4H6ClNO — CID 11815849

IUPAC3-chloro-2-hydroxy-2-methylpropanenitrile
SMILESCC(O)(C#N)CCl
InChIInChI=1S/C4H6ClNO/c1-4(7,2-5)3-6/h7H,2H2,1H3
InChIKeyBYSBCJIANYYNIF-UHFFFAOYSA-N
MW119.55 g/mol
LogP0.50
Rot. Bonds1

About 3-chloro-2-hydroxy-2-methylpropanenitrile

3-chloro-2-hydroxy-2-methylpropanenitrile (PubChem CID 11815849) has the molecular formula C4H6ClNO and a molecular weight of 119.55 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-chloro-2-hydroxy-2-methylpropanenitrile
PubChem CID11815849
Molecular FormulaC4H6ClNO
Molecular Weight119.55 g/mol
Exact Mass119.01
IUPAC Name3-chloro-2-hydroxy-2-methylpropanenitrile
SMILESCC(O)(C#N)CCl
InChIInChI=1S/C4H6ClNO/c1-4(7,2-5)3-6/h7H,2H2,1H3
InChIKeyBYSBCJIANYYNIF-UHFFFAOYSA-N
XLogP0.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.55
LogP ≤ 50.50
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 3-chloro-2-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-chloro-2-hydroxy-2-methylpropanenitrile (CID 11815849) is 3-chloro-2-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-chloro-2-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-chloro-2-hydroxy-2-methylpropanenitrile is CC(O)(C#N)CCl.
What is the InChIKey of 3-chloro-2-hydroxy-2-methylpropanenitrile?
The InChIKey is BYSBCJIANYYNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNO/c1-4(7,2-5)3-6/h7H,2H2,1H3.
What are the key properties of 3-chloro-2-hydroxy-2-methylpropanenitrile?
3-chloro-2-hydroxy-2-methylpropanenitrile has a molecular weight of 119.55 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 11815849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).