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

C6H5ClO5 — CID 18475375

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate
SMILESCc1oc(=O)oc1COC(=O)Cl
InChIInChI=1S/C6H5ClO5/c1-3-4(2-10-5(7)8)12-6(9)11-3/h2H2,1H3
InChIKeyGGZNXADHWLJYJR-UHFFFAOYSA-N
MW192.55 g/mol
LogP1.42
Rot. Bonds2

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate (PubChem CID 18475375) has the molecular formula C6H5ClO5 and a molecular weight of 192.55 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate
PubChem CID18475375
Molecular FormulaC6H5ClO5
Molecular Weight192.55 g/mol
Exact Mass191.98
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate
SMILESCc1oc(=O)oc1COC(=O)Cl
InChIInChI=1S/C6H5ClO5/c1-3-4(2-10-5(7)8)12-6(9)11-3/h2H2,1H3
InChIKeyGGZNXADHWLJYJR-UHFFFAOYSA-N
XLogP1.42
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.55
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate (CID 18475375) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate is Cc1oc(=O)oc1COC(=O)Cl.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
The InChIKey is GGZNXADHWLJYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO5/c1-3-4(2-10-5(7)8)12-6(9)11-3/h2H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate has a molecular weight of 192.55 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonochloridate is sourced from PubChem (CID 18475375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).