1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol

C3H6Cl2O — CID 57369126

IUPAC1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol
SMILES[2H]C([2H])(Cl)C([2H])(O)C([2H])([2H])Cl
InChIInChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2/i1D2,2D2,3D
InChIKeyDEWLEGDTCGBNGU-UXXIZXEISA-N
MW134.02 g/mol
LogP0.82
Rot. Bonds2

About 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol

1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol (PubChem CID 57369126) has the molecular formula C3H6Cl2O and a molecular weight of 134.02 g/mol. Its IUPAC name is 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol.

Molecular Properties

Compound Name1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol
PubChem CID57369126
Molecular FormulaC3H6Cl2O
Molecular Weight134.02 g/mol
Exact Mass133.01
IUPAC Name1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol
SMILES[2H]C([2H])(Cl)C([2H])(O)C([2H])([2H])Cl
InChIInChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2/i1D2,2D2,3D
InChIKeyDEWLEGDTCGBNGU-UXXIZXEISA-N
XLogP0.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.02
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol?
The IUPAC name of 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol (CID 57369126) is 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol.
What is the SMILES notation for 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol?
The canonical SMILES for 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol is [2H]C([2H])(Cl)C([2H])(O)C([2H])([2H])Cl.
What is the InChIKey of 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol?
The InChIKey is DEWLEGDTCGBNGU-UXXIZXEISA-N. The full InChI is InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2/i1D2,2D2,3D.
What are the key properties of 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol?
1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol has a molecular weight of 134.02 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-1,1,2,3,3-pentadeuteriopropan-2-ol is sourced from PubChem (CID 57369126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).