2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile

C6H9Cl2NO2 — CID 54494114

IUPAC2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile
SMILESCC(CO)(CCl)C(O)(Cl)C#N
InChIInChI=1S/C6H9Cl2NO2/c1-5(2-7,4-10)6(8,11)3-9/h10-11H,2,4H2,1H3
InChIKeyXXVSIVTVVJENBW-UHFFFAOYSA-N
MW198.05 g/mol
LogP0.67
Rot. Bonds3

About 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile

2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile (PubChem CID 54494114) has the molecular formula C6H9Cl2NO2 and a molecular weight of 198.05 g/mol. Its IUPAC name is 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile.

Molecular Properties

Compound Name2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile
PubChem CID54494114
Molecular FormulaC6H9Cl2NO2
Molecular Weight198.05 g/mol
Exact Mass197.00
IUPAC Name2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile
SMILESCC(CO)(CCl)C(O)(Cl)C#N
InChIInChI=1S/C6H9Cl2NO2/c1-5(2-7,4-10)6(8,11)3-9/h10-11H,2,4H2,1H3
InChIKeyXXVSIVTVVJENBW-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'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile?
The IUPAC name of 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile (CID 54494114) is 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile.
What is the SMILES notation for 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile?
The canonical SMILES for 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile is CC(CO)(CCl)C(O)(Cl)C#N.
What is the InChIKey of 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile?
The InChIKey is XXVSIVTVVJENBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2NO2/c1-5(2-7,4-10)6(8,11)3-9/h10-11H,2,4H2,1H3.
What are the key properties of 2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile?
2-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile 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-chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile is sourced from PubChem (CID 54494114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).