2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one

C5H6Cl2O3 — CID 91512925

IUPAC2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one
SMILESCC1(C(Cl)Cl)OCC(=O)O1
InChIInChI=1S/C5H6Cl2O3/c1-5(4(6)7)9-2-3(8)10-5/h4H,2H2,1H3
InChIKeyPEVZHOLIPGBBGW-UHFFFAOYSA-N
MW185.01 g/mol
LogP1.08
Rot. Bonds1

About 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one

2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one (PubChem CID 91512925) has the molecular formula C5H6Cl2O3 and a molecular weight of 185.01 g/mol. Its IUPAC name is 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one
PubChem CID91512925
Molecular FormulaC5H6Cl2O3
Molecular Weight185.01 g/mol
Exact Mass183.97
IUPAC Name2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one
SMILESCC1(C(Cl)Cl)OCC(=O)O1
InChIInChI=1S/C5H6Cl2O3/c1-5(4(6)7)9-2-3(8)10-5/h4H,2H2,1H3
InChIKeyPEVZHOLIPGBBGW-UHFFFAOYSA-N
XLogP1.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.01
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one?
The IUPAC name of 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one (CID 91512925) is 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one is CC1(C(Cl)Cl)OCC(=O)O1.
What is the InChIKey of 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one?
The InChIKey is PEVZHOLIPGBBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O3/c1-5(4(6)7)9-2-3(8)10-5/h4H,2H2,1H3.
What are the key properties of 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one?
2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one has a molecular weight of 185.01 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-2-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 91512925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).