1-chloropropane-1,3-diol

C3H7ClO2 — CID 3034172

IUPAC1-chloropropane-1,3-diol
SMILESOCCC(O)Cl
InChIInChI=1S/C3H7ClO2/c4-3(6)1-2-5/h3,5-6H,1-2H2
InChIKeyPSYQXTDKRKLJQC-UHFFFAOYSA-N
MW110.54 g/mol
LogP-0.07
Rot. Bonds2

About 1-chloropropane-1,3-diol

1-chloropropane-1,3-diol (PubChem CID 3034172) has the molecular formula C3H7ClO2 and a molecular weight of 110.54 g/mol. Its IUPAC name is 1-chloropropane-1,3-diol.

Molecular Properties

Compound Name1-chloropropane-1,3-diol
PubChem CID3034172
Molecular FormulaC3H7ClO2
Molecular Weight110.54 g/mol
Exact Mass110.01
IUPAC Name1-chloropropane-1,3-diol
SMILESOCCC(O)Cl
InChIInChI=1S/C3H7ClO2/c4-3(6)1-2-5/h3,5-6H,1-2H2
InChIKeyPSYQXTDKRKLJQC-UHFFFAOYSA-N
XLogP-0.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.54
LogP ≤ 5-0.07
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 1-chloropropane-1,3-diol?
The IUPAC name of 1-chloropropane-1,3-diol (CID 3034172) is 1-chloropropane-1,3-diol.
What is the SMILES notation for 1-chloropropane-1,3-diol?
The canonical SMILES for 1-chloropropane-1,3-diol is OCCC(O)Cl.
What is the InChIKey of 1-chloropropane-1,3-diol?
The InChIKey is PSYQXTDKRKLJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO2/c4-3(6)1-2-5/h3,5-6H,1-2H2.
What are the key properties of 1-chloropropane-1,3-diol?
1-chloropropane-1,3-diol has a molecular weight of 110.54 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane-1,3-diol is sourced from PubChem (CID 3034172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).