2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile

C7H12ClNO — CID 55303372

IUPAC2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(O)(C#N)CCl
InChIInChI=1S/C7H12ClNO/c1-6(2,3)7(10,4-8)5-9/h10H,4H2,1-3H3
InChIKeyDTYOEUPUNOYCBX-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.53
Rot. Bonds1

About 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile

2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile (PubChem CID 55303372) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile
PubChem CID55303372
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(O)(C#N)CCl
InChIInChI=1S/C7H12ClNO/c1-6(2,3)7(10,4-8)5-9/h10H,4H2,1-3H3
InChIKeyDTYOEUPUNOYCBX-UHFFFAOYSA-N
XLogP1.53
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.53
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 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile?
The IUPAC name of 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile (CID 55303372) is 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile is CC(C)(C)C(O)(C#N)CCl.
What is the InChIKey of 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile?
The InChIKey is DTYOEUPUNOYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-6(2,3)7(10,4-8)5-9/h10H,4H2,1-3H3.
What are the key properties of 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile?
2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile has a molecular weight of 161.63 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile is sourced from PubChem (CID 55303372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).