1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol

C6H11ClO3 — CID 90738943

IUPAC1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
SMILESOCC1OC1CC(O)CCl
InChIInChI=1S/C6H11ClO3/c7-2-4(9)1-5-6(3-8)10-5/h4-6,8-9H,1-3H2
InChIKeyXRSBEQBALBSYOI-UHFFFAOYSA-N
MW166.60 g/mol
LogP-0.26
Rot. Bonds4

About 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol

1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol (PubChem CID 90738943) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
PubChem CID90738943
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
SMILESOCC1OC1CC(O)CCl
InChIInChI=1S/C6H11ClO3/c7-2-4(9)1-5-6(3-8)10-5/h4-6,8-9H,1-3H2
InChIKeyXRSBEQBALBSYOI-UHFFFAOYSA-N
XLogP-0.26
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol (CID 90738943) is 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol is OCC1OC1CC(O)CCl.
What is the InChIKey of 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol?
The InChIKey is XRSBEQBALBSYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c7-2-4(9)1-5-6(3-8)10-5/h4-6,8-9H,1-3H2.
What are the key properties of 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol?
1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol has a molecular weight of 166.60 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol is sourced from PubChem (CID 90738943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).