[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate

C7H9ClO4 — CID 139394075

IUPAC[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate
SMILESO=C(Cl)OC1/C=C\COCOC1
InChIInChI=1S/C7H9ClO4/c8-7(9)12-6-2-1-3-10-5-11-4-6/h1-2,6H,3-5H2/b2-1-
InChIKeyMSLGTDVOVUKXSW-UPHRSURJSA-N
MW192.60 g/mol
LogP1.29
Rot. Bonds1

About [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate

[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate (PubChem CID 139394075) has the molecular formula C7H9ClO4 and a molecular weight of 192.60 g/mol. Its IUPAC name is [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate.

Molecular Properties

Compound Name[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate
PubChem CID139394075
Molecular FormulaC7H9ClO4
Molecular Weight192.60 g/mol
Exact Mass192.02
IUPAC Name[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate
SMILESO=C(Cl)OC1/C=C\COCOC1
InChIInChI=1S/C7H9ClO4/c8-7(9)12-6-2-1-3-10-5-11-4-6/h1-2,6H,3-5H2/b2-1-
InChIKeyMSLGTDVOVUKXSW-UPHRSURJSA-N
XLogP1.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate
CID 158066994
5,8-dihydro-4H-1,3-dioxocin-5-yl methyl carbonate
CID 123660264
(6E)-5,8-dihydro-4H-1,3-dioxocin-5-ol
CID 122495967
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate
CID 158616945
(7S)-3-oxabicyclo[5.1.0]oct-5-ene
CID 118908020
(6-carbonochloridoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) carbonochloridate
CID 12894109
3-chloro-3,6-dihydro-2H-pyran
CID 20537275
[(6E)-2-tert-butyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] N-tert-butylcarbamate
CID 118458921
[4-(dihydroxyamino)cyclohexa-2,4-dien-1-yl] carbonochloridate
CID 118370215
(4-carbonochloridoyloxycyclohexyl) carbonochloridate
CID 19931074
(2-fluorocyclopropyl) carbonochloridate
CID 22435344
2-acetyloxyethyl acetate;2,5-dihydrofuran
CID 161155576

Frequently Asked Questions

What is the IUPAC name of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate?
The IUPAC name of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate (CID 139394075) is [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate.
What is the SMILES notation for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate?
The canonical SMILES for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate is O=C(Cl)OC1/C=C\COCOC1.
What is the InChIKey of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate?
The InChIKey is MSLGTDVOVUKXSW-UPHRSURJSA-N. The full InChI is InChI=1S/C7H9ClO4/c8-7(9)12-6-2-1-3-10-5-11-4-6/h1-2,6H,3-5H2/b2-1-.
What are the key properties of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate?
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate has a molecular weight of 192.60 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate is sourced from PubChem (CID 139394075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).