2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol

C3H7ClO2 — CID 57370034

IUPAC2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol
SMILES[2H]C([2H])(O)C([2H])(Cl)C([2H])([2H])O
InChIInChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2/i1D2,2D2,3D
InChIKeyDYPJJAAKPQKWTM-UXXIZXEISA-N
MW115.57 g/mol
LogP-0.42
Rot. Bonds2

About 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol

2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol (PubChem CID 57370034) has the molecular formula C3H7ClO2 and a molecular weight of 115.57 g/mol. Its IUPAC name is 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol.

Molecular Properties

Compound Name2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol
PubChem CID57370034
Molecular FormulaC3H7ClO2
Molecular Weight115.57 g/mol
Exact Mass115.04
IUPAC Name2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol
SMILES[2H]C([2H])(O)C([2H])(Cl)C([2H])([2H])O
InChIInChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2/i1D2,2D2,3D
InChIKeyDYPJJAAKPQKWTM-UXXIZXEISA-N
XLogP-0.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.57
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol?
The IUPAC name of 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol (CID 57370034) is 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol.
What is the SMILES notation for 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol?
The canonical SMILES for 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol is [2H]C([2H])(O)C([2H])(Cl)C([2H])([2H])O.
What is the InChIKey of 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol?
The InChIKey is DYPJJAAKPQKWTM-UXXIZXEISA-N. The full InChI is InChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2/i1D2,2D2,3D.
What are the key properties of 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol?
2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol has a molecular weight of 115.57 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,2,3,3-pentadeuteriopropane-1,3-diol is sourced from PubChem (CID 57370034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).