1-chloropropane-1,1-diol;2-chloropropane-1,3-diol

C6H14Cl2O4 — CID 161482060

IUPAC1-chloropropane-1,1-diol;2-chloropropane-1,3-diol
SMILESCCC(O)(O)Cl.OCC(Cl)CO
InChIInChI=1S/2C3H7ClO2/c4-3(1-5)2-6;1-2-3(4,5)6/h3,5-6H,1-2H2;5-6H,2H2,1H3
InChIKeyWEMLVYIABOMXNO-UHFFFAOYSA-N
MW221.08 g/mol
LogP-0.15
Rot. Bonds3

About 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol

1-chloropropane-1,1-diol;2-chloropropane-1,3-diol (PubChem CID 161482060) has the molecular formula C6H14Cl2O4 and a molecular weight of 221.08 g/mol. Its IUPAC name is 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol.

Molecular Properties

Compound Name1-chloropropane-1,1-diol;2-chloropropane-1,3-diol
PubChem CID161482060
Molecular FormulaC6H14Cl2O4
Molecular Weight221.08 g/mol
Exact Mass220.03
IUPAC Name1-chloropropane-1,1-diol;2-chloropropane-1,3-diol
SMILESCCC(O)(O)Cl.OCC(Cl)CO
InChIInChI=1S/2C3H7ClO2/c4-3(1-5)2-6;1-2-3(4,5)6/h3,5-6H,1-2H2;5-6H,2H2,1H3
InChIKeyWEMLVYIABOMXNO-UHFFFAOYSA-N
XLogP-0.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol?
The IUPAC name of 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol (CID 161482060) is 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol.
What is the SMILES notation for 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol?
The canonical SMILES for 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol is CCC(O)(O)Cl.OCC(Cl)CO.
What is the InChIKey of 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol?
The InChIKey is WEMLVYIABOMXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7ClO2/c4-3(1-5)2-6;1-2-3(4,5)6/h3,5-6H,1-2H2;5-6H,2H2,1H3.
What are the key properties of 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol?
1-chloropropane-1,1-diol;2-chloropropane-1,3-diol has a molecular weight of 221.08 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane-1,1-diol;2-chloropropane-1,3-diol is sourced from PubChem (CID 161482060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).