(4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione

C10H14N2O2 — CID 90182532

IUPAC(4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione
SMILESO=C1NNC(=O)C2CCCCC/C=C/12
InChIInChI=1S/C10H14N2O2/c13-9-7-5-3-1-2-4-6-8(7)10(14)12-11-9/h5,8H,1-4,6H2,(H,11,13)(H,12,14)/b7-5+
InChIKeyYPACQINTGRDDJA-FNORWQNLSA-N
MW194.23 g/mol
LogP0.65
Rot. Bonds

About (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione

(4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione (PubChem CID 90182532) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione.

Molecular Properties

Compound Name(4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione
PubChem CID90182532
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione
SMILESO=C1NNC(=O)C2CCCCC/C=C/12
InChIInChI=1S/C10H14N2O2/c13-9-7-5-3-1-2-4-6-8(7)10(14)12-11-9/h5,8H,1-4,6H2,(H,11,13)(H,12,14)/b7-5+
InChIKeyYPACQINTGRDDJA-FNORWQNLSA-N
XLogP0.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione?
The IUPAC name of (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione (CID 90182532) is (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione.
What is the SMILES notation for (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione?
The canonical SMILES for (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione is O=C1NNC(=O)C2CCCCC/C=C/12.
What is the InChIKey of (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione?
The InChIKey is YPACQINTGRDDJA-FNORWQNLSA-N. The full InChI is InChI=1S/C10H14N2O2/c13-9-7-5-3-1-2-4-6-8(7)10(14)12-11-9/h5,8H,1-4,6H2,(H,11,13)(H,12,14)/b7-5+.
What are the key properties of (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione?
(4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE)-2,3,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazine-1,4-dione is sourced from PubChem (CID 90182532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).