(5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione

C14H16N2O2 — CID 169034974

IUPAC(5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione
SMILESO=C1NNC(=O)C2CC3CCC/C=C\C=C/3C=C12
InChIInChI=1S/C14H16N2O2/c17-13-11-7-9-5-3-1-2-4-6-10(9)8-12(11)14(18)16-15-13/h1,3,5,7,10,12H,2,4,6,8H2,(H,15,17)(H,16,18)/b3-1-,9-5-
InChIKeySJYBKRHEPNRNHU-AHHJVZSRSA-N
MW244.29 g/mol
LogP1.38
Rot. Bonds

About (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione

(5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione (PubChem CID 169034974) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione.

Molecular Properties

Compound Name(5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione
PubChem CID169034974
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione
SMILESO=C1NNC(=O)C2CC3CCC/C=C\C=C/3C=C12
InChIInChI=1S/C14H16N2O2/c17-13-11-7-9-5-3-1-2-4-6-10(9)8-12(11)14(18)16-15-13/h1,3,5,7,10,12H,2,4,6,8H2,(H,15,17)(H,16,18)/b3-1-,9-5-
InChIKeySJYBKRHEPNRNHU-AHHJVZSRSA-N
XLogP1.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione?
The IUPAC name of (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione (CID 169034974) is (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione.
What is the SMILES notation for (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione?
The canonical SMILES for (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione is O=C1NNC(=O)C2CC3CCC/C=C\C=C/3C=C12.
What is the InChIKey of (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione?
The InChIKey is SJYBKRHEPNRNHU-AHHJVZSRSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-13-11-7-9-5-3-1-2-4-6-10(9)8-12(11)14(18)16-15-13/h1,3,5,7,10,12H,2,4,6,8H2,(H,15,17)(H,16,18)/b3-1-,9-5-.
What are the key properties of (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione?
(5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione has a molecular weight of 244.29 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aE,7Z)-2,3,9,10,11,11a,12,12a-octahydrocycloocta[g]phthalazine-1,4-dione is sourced from PubChem (CID 169034974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).