(6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione

C6H5ClO4 — CID 175218193

IUPAC(6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione
SMILESO=C1/C=C(/Cl)C(=O)OCCO1
InChIInChI=1S/C6H5ClO4/c7-4-3-5(8)10-1-2-11-6(4)9/h3H,1-2H2/b4-3+
InChIKeyNJJVSYNWJMREDU-ONEGZZNKSA-N
MW176.56 g/mol
LogP0.21
Rot. Bonds

About (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione

(6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione (PubChem CID 175218193) has the molecular formula C6H5ClO4 and a molecular weight of 176.56 g/mol. Its IUPAC name is (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione.

Molecular Properties

Compound Name(6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione
PubChem CID175218193
Molecular FormulaC6H5ClO4
Molecular Weight176.56 g/mol
Exact Mass175.99
IUPAC Name(6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione
SMILESO=C1/C=C(/Cl)C(=O)OCCO1
InChIInChI=1S/C6H5ClO4/c7-4-3-5(8)10-1-2-11-6(4)9/h3H,1-2H2/b4-3+
InChIKeyNJJVSYNWJMREDU-ONEGZZNKSA-N
XLogP0.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.56
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone
CID 15089685
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
CID 15089684
1,4-dioxane;1,4-dioxane-2,3-dione
CID 159785503
7,10-dioxatricyclo[10.2.2.22,5]octadeca-1(15),2(18),3,5(17),12(16),13-hexaene-6,11-dione
CID 67910781
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 66700297
tetrakis(dichloronickel);bis(dichlorotin);1,4,7,10,13,16,19,22-octaoxacyclotetracosane-2,3,8,9,14,15,20,21-octone
CID 153457109
3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
CID 13353178
5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one
CID 130120726
1,3-dioxolan-2-one
CID 7303
5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one
CID 55288246
3,6,13,14,17-pentaoxatricyclo[17.2.2.28,11]pentacosa-1(22),8,10,19(23),20,24-hexaene-2,7,12,18-tetrone
CID 150860243
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one
CID 134105265

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione?
The IUPAC name of (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione (CID 175218193) is (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione.
What is the SMILES notation for (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione?
The canonical SMILES for (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione is O=C1/C=C(/Cl)C(=O)OCCO1.
What is the InChIKey of (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione?
The InChIKey is NJJVSYNWJMREDU-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H5ClO4/c7-4-3-5(8)10-1-2-11-6(4)9/h3H,1-2H2/b4-3+.
What are the key properties of (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione?
(6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione has a molecular weight of 176.56 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-chloro-2,3-dihydro-1,4-dioxocine-5,8-dione is sourced from PubChem (CID 175218193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).