chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate

C7H7ClO6 — CID 129129577

IUPACchloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
SMILESCc1oc(=O)oc1COC(=O)OCCl
InChIInChI=1S/C7H7ClO6/c1-4-5(14-7(10)13-4)2-11-6(9)12-3-8/h2-3H2,1H3
InChIKeyWODBQBYHVHWHBO-UHFFFAOYSA-N
MW222.58 g/mol
LogP1.39
Rot. Bonds3

About chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate

chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate (PubChem CID 129129577) has the molecular formula C7H7ClO6 and a molecular weight of 222.58 g/mol. Its IUPAC name is chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate.

Molecular Properties

Compound Namechloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
PubChem CID129129577
Molecular FormulaC7H7ClO6
Molecular Weight222.58 g/mol
Exact Mass221.99
IUPAC Namechloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
SMILESCc1oc(=O)oc1COC(=O)OCCl
InChIInChI=1S/C7H7ClO6/c1-4-5(14-7(10)13-4)2-11-6(9)12-3-8/h2-3H2,1H3
InChIKeyWODBQBYHVHWHBO-UHFFFAOYSA-N
XLogP1.39
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.58
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
The IUPAC name of chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate (CID 129129577) is chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate.
What is the SMILES notation for chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
The canonical SMILES for chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate is Cc1oc(=O)oc1COC(=O)OCCl.
What is the InChIKey of chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
The InChIKey is WODBQBYHVHWHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO6/c1-4-5(14-7(10)13-4)2-11-6(9)12-3-8/h2-3H2,1H3.
What are the key properties of chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?
chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate has a molecular weight of 222.58 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate is sourced from PubChem (CID 129129577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).