5-(chloromethyl)-1,4-dioxane-2,3-dione

C5H5ClO4 — CID 11051998

IUPAC5-(chloromethyl)-1,4-dioxane-2,3-dione
SMILESO=C1OCC(CCl)OC1=O
InChIInChI=1S/C5H5ClO4/c6-1-3-2-9-4(7)5(8)10-3/h3H,1-2H2
InChIKeyRXRAFQVDJNTBHC-UHFFFAOYSA-N
MW164.54 g/mol
LogP-0.31
Rot. Bonds1

About 5-(chloromethyl)-1,4-dioxane-2,3-dione

5-(chloromethyl)-1,4-dioxane-2,3-dione (PubChem CID 11051998) has the molecular formula C5H5ClO4 and a molecular weight of 164.54 g/mol. Its IUPAC name is 5-(chloromethyl)-1,4-dioxane-2,3-dione.

Molecular Properties

Compound Name5-(chloromethyl)-1,4-dioxane-2,3-dione
PubChem CID11051998
Molecular FormulaC5H5ClO4
Molecular Weight164.54 g/mol
Exact Mass163.99
IUPAC Name5-(chloromethyl)-1,4-dioxane-2,3-dione
SMILESO=C1OCC(CCl)OC1=O
InChIInChI=1S/C5H5ClO4/c6-1-3-2-9-4(7)5(8)10-3/h3H,1-2H2
InChIKeyRXRAFQVDJNTBHC-UHFFFAOYSA-N
XLogP-0.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.54
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
(4S)-4-(chloromethyl)oxetan-2-one
CID 58067872
(5S)-5-methyl-1,4-dioxane-2,3-dione
CID 10329318
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384
(4R)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 11819074
5-(chloromethyl)-1,3-oxathiolan-2-one
CID 14024148
2-(chloromethyl)oxirane;dihydroxy(oxo)silane
CID 88521113
(1R,4S,6R)-4-(chloromethyl)-3,7-dioxabicyclo[4.1.0]heptan-2-one
CID 55253211
(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 12711615
6-(chloromethyl)-3,3-dimethyloxan-2-one
CID 102192933
4-(aminomethyl)-1,3-dioxolan-2-one
CID 22011126

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,4-dioxane-2,3-dione?
The IUPAC name of 5-(chloromethyl)-1,4-dioxane-2,3-dione (CID 11051998) is 5-(chloromethyl)-1,4-dioxane-2,3-dione.
What is the SMILES notation for 5-(chloromethyl)-1,4-dioxane-2,3-dione?
The canonical SMILES for 5-(chloromethyl)-1,4-dioxane-2,3-dione is O=C1OCC(CCl)OC1=O.
What is the InChIKey of 5-(chloromethyl)-1,4-dioxane-2,3-dione?
The InChIKey is RXRAFQVDJNTBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO4/c6-1-3-2-9-4(7)5(8)10-3/h3H,1-2H2.
What are the key properties of 5-(chloromethyl)-1,4-dioxane-2,3-dione?
5-(chloromethyl)-1,4-dioxane-2,3-dione has a molecular weight of 164.54 g/mol, XLogP of -0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,4-dioxane-2,3-dione is sourced from PubChem (CID 11051998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).