bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)

C18H16Cl4N4O10 — CID 139088703

IUPACbis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)
SMILESO=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1NCCN1.O=C1NCCN1
InChIInChI=1S/2C6H2Cl2O4.2C3H6N2O/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*6-3-4-1-2-5-3/h2*9,12H;2*1-2H2,(H2,4,5,6)
InChIKeyHMDIQCFIEYPYOB-UHFFFAOYSA-N
MW590.16 g/mol
LogP0.91
Rot. Bonds

About bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)

bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one) (PubChem CID 139088703) has the molecular formula C18H16Cl4N4O10 and a molecular weight of 590.16 g/mol. Its IUPAC name is bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one).

Molecular Properties

Compound Namebis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)
PubChem CID139088703
Molecular FormulaC18H16Cl4N4O10
Molecular Weight590.16 g/mol
Exact Mass587.96
IUPAC Namebis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)
SMILESO=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1NCCN1.O=C1NCCN1
InChIInChI=1S/2C6H2Cl2O4.2C3H6N2O/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*6-3-4-1-2-5-3/h2*9,12H;2*1-2H2,(H2,4,5,6)
InChIKeyHMDIQCFIEYPYOB-UHFFFAOYSA-N
XLogP0.91
TPSA231.46 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 50.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

zinc 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 54609986
imidazolidin-2-one;methanol
CID 174820792
imidazolidin-2-one;hydrochloride
CID 18704729
formaldehyde;imidazolidin-2-one
CID 69129198
4,5-dihydroxyimidazolidin-2-one;imidazolidin-2-one
CID 67917160
tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)
CID 139045424
1,3-diazinan-2-one;hydrochloride
CID 78169824
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium
CID 139082573
imidazolidin-2-one;pentanedioic acid
CID 139045417
2,5-dichloro-3-hydroxy-6-(2,3,4,5,6-pentachlorophenoxy)cyclohexa-2,5-diene-1,4-dione
CID 6452103
imidazolidin-2-one;[3-(oxomethylidene)piperazin-2-ylidene]methanone
CID 86738426
2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate
CID 139197360

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)?
The IUPAC name of bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one) (CID 139088703) is bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one).
What is the SMILES notation for bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)?
The canonical SMILES for bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one) is O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1NCCN1.O=C1NCCN1.
What is the InChIKey of bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)?
The InChIKey is HMDIQCFIEYPYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H2Cl2O4.2C3H6N2O/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*6-3-4-1-2-5-3/h2*9,12H;2*1-2H2,(H2,4,5,6).
What are the key properties of bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one)?
bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one) has a molecular weight of 590.16 g/mol, XLogP of 0.91, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione);bis(imidazolidin-2-one) is sourced from PubChem (CID 139088703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).