3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione

C22H10N2O6 — CID 4528472

IUPAC3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione
SMILESO=C1C(=c2[nH]c(=O)c(=C3C(=O)c4ccccc4C3=O)[nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C22H10N2O6/c25-17-9-5-1-2-6-10(9)18(26)13(17)15-21(29)24-16(22(30)23-15)14-19(27)11-7-3-4-8-12(11)20(14)28/h1-8H,(H,23,30)(H,24,29)
InChIKeyCFRDBKAHUYHCLN-UHFFFAOYSA-N
MW398.33 g/mol
LogP-0.48
Rot. Bonds

About 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione

3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione (PubChem CID 4528472) has the molecular formula C22H10N2O6 and a molecular weight of 398.33 g/mol. Its IUPAC name is 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione
PubChem CID4528472
Molecular FormulaC22H10N2O6
Molecular Weight398.33 g/mol
Exact Mass398.05
IUPAC Name3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione
SMILESO=C1C(=c2[nH]c(=O)c(=C3C(=O)c4ccccc4C3=O)[nH]c2=O)C(=O)c2ccccc21
InChIInChI=1S/C22H10N2O6/c25-17-9-5-1-2-6-10(9)18(26)13(17)15-21(29)24-16(22(30)23-15)14-19(27)11-7-3-4-8-12(11)20(14)28/h1-8H,(H,23,30)(H,24,29)
InChIKeyCFRDBKAHUYHCLN-UHFFFAOYSA-N
XLogP-0.48
TPSA134.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}

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Related Compounds

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lithium;anthracene-9,10-dione;hydride
CID 174683199
phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;platinum(2+);dichloride
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anthracene-9,10-dione;hydrate;hydrochloride
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CID 118898551
CID 118898551
2-cyclopenta-2,4-dien-1-ylideneindene-1,3-dione
CID 126552144
CID 158261979
CID 158261979
sodium;fluoren-9-one;hydride
CID 174594472

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione?
The IUPAC name of 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione (CID 4528472) is 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione?
The canonical SMILES for 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione is O=C1C(=c2[nH]c(=O)c(=C3C(=O)c4ccccc4C3=O)[nH]c2=O)C(=O)c2ccccc21.
What is the InChIKey of 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione?
The InChIKey is CFRDBKAHUYHCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N2O6/c25-17-9-5-1-2-6-10(9)18(26)13(17)15-21(29)24-16(22(30)23-15)14-19(27)11-7-3-4-8-12(11)20(14)28/h1-8H,(H,23,30)(H,24,29).
What are the key properties of 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione?
3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione has a molecular weight of 398.33 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione is sourced from PubChem (CID 4528472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).