6-(chloromethyl)-1,4-dioxan-2-one

C5H7ClO3 — CID 12038684

IUPAC6-(chloromethyl)-1,4-dioxan-2-one
SMILESO=C1COCC(CCl)O1
InChIInChI=1S/C5H7ClO3/c6-1-4-2-8-3-5(7)9-4/h4H,1-3H2
InChIKeyWWPUUZXTUDOBDU-UHFFFAOYSA-N
MW150.56 g/mol
LogP0.17
Rot. Bonds1

About 6-(chloromethyl)-1,4-dioxan-2-one

6-(chloromethyl)-1,4-dioxan-2-one (PubChem CID 12038684) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 6-(chloromethyl)-1,4-dioxan-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-1,4-dioxan-2-one
PubChem CID12038684
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name6-(chloromethyl)-1,4-dioxan-2-one
SMILESO=C1COCC(CCl)O1
InChIInChI=1S/C5H7ClO3/c6-1-4-2-8-3-5(7)9-4/h4H,1-3H2
InChIKeyWWPUUZXTUDOBDU-UHFFFAOYSA-N
XLogP0.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloromethyl-3-methyl-1,4-dioxan-2-one
CID 12066318
Methyl 2-acetoxy-3-chloropropanoate
CID 15736575
3-Chloro-1,4-dioxan-2-one
CID 21521438
Methyl 3-chloro-2-ethoxypropanoate
CID 55301532
Propanoic acid, 2-(acetyloxy)-3-chloro-, ethyl ester
CID 86007669
3-Chloro-6-methyl-1,4-dioxane-2,5-dione
CID 134458645
Propan-2-yl 2-(2-chloroethoxy)acetate
CID 141402123
Ethyl 3-chloro-2-ethoxypropanoate
CID 174403897
5-(Chloromethyl)-1,4-dioxane-2,3-dione
CID 11051998
Ethyl 3-chloro-2-methoxypropanoate
CID 55301647
5-(Chloromethyl)-1,4-dioxan-2-one
CID 165732097

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1,4-dioxan-2-one?
The IUPAC name of 6-(chloromethyl)-1,4-dioxan-2-one (CID 12038684) is 6-(chloromethyl)-1,4-dioxan-2-one.
What is the SMILES notation for 6-(chloromethyl)-1,4-dioxan-2-one?
The canonical SMILES for 6-(chloromethyl)-1,4-dioxan-2-one is O=C1COCC(CCl)O1.
What is the InChIKey of 6-(chloromethyl)-1,4-dioxan-2-one?
The InChIKey is WWPUUZXTUDOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3/c6-1-4-2-8-3-5(7)9-4/h4H,1-3H2.
What are the key properties of 6-(chloromethyl)-1,4-dioxan-2-one?
6-(chloromethyl)-1,4-dioxan-2-one has a molecular weight of 150.56 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1,4-dioxan-2-one is sourced from PubChem (CID 12038684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).