5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione

C16H13N3O4 — CID 1382241

IUPAC5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C16H13N3O4/c20-13-10-6-3-7-11(12(10)14(21)18-17-13)19-15(22)8-4-1-2-5-9(8)16(19)23/h1-3,6-9H,4-5H2,(H,17,20)(H,18,21)/t8-,9+
InChIKeyHFUILVOGPWDOOM-DTORHVGOSA-N
MW311.30 g/mol
LogP0.67
Rot. Bonds1

About 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione

5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione (PubChem CID 1382241) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione
PubChem CID1382241
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C16H13N3O4/c20-13-10-6-3-7-11(12(10)14(21)18-17-13)19-15(22)8-4-1-2-5-9(8)16(19)23/h1-3,6-9H,4-5H2,(H,17,20)(H,18,21)/t8-,9+
InChIKeyHFUILVOGPWDOOM-DTORHVGOSA-N
XLogP0.67
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione (CID 1382241) is 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is HFUILVOGPWDOOM-DTORHVGOSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-13-10-6-3-7-11(12(10)14(21)18-17-13)19-15(22)8-4-1-2-5-9(8)16(19)23/h1-3,6-9H,4-5H2,(H,17,20)(H,18,21)/t8-,9+.
What are the key properties of 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione?
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 311.30 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 1382241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).