5,6-diamino-3a,4-dihydroisoindole-1,3-dione

C8H9N3O2 — CID 141040913

IUPAC5,6-diamino-3a,4-dihydroisoindole-1,3-dione
SMILESNC1=C(N)CC2C(=O)NC(=O)C2=C1
InChIInChI=1S/C8H9N3O2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1,4H,2,9-10H2,(H,11,12,13)
InChIKeyFCUFUDPJQANJEP-UHFFFAOYSA-N
MW179.18 g/mol
LogP-1.28
Rot. Bonds

About 5,6-diamino-3a,4-dihydroisoindole-1,3-dione

5,6-diamino-3a,4-dihydroisoindole-1,3-dione (PubChem CID 141040913) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 5,6-diamino-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-diamino-3a,4-dihydroisoindole-1,3-dione
PubChem CID141040913
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name5,6-diamino-3a,4-dihydroisoindole-1,3-dione
SMILESNC1=C(N)CC2C(=O)NC(=O)C2=C1
InChIInChI=1S/C8H9N3O2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1,4H,2,9-10H2,(H,11,12,13)
InChIKeyFCUFUDPJQANJEP-UHFFFAOYSA-N
XLogP-1.28
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methylene-phtalimide
CID 13706801
Monoiminophthalimide
CID 18787152
Sulfenylphthalimid
CID 88156523
3-Amino-m-methylphthalimide
CID 129818410
dihydro-1H-isoindole-1,3-dione
CID 22048132
7-Methyl-3a,4-dihydroisoindole-1,3-dione
CID 58933235
3aH-isoindole-1,3,4-trione
CID 67378625
4,4-dimethyl-3aH-isoindole-1,3-dione
CID 70147470
3a,4-Dihydrobenzo[e]isoindole-1,3-dione
CID 87828188
Carbonyl phthalimide
CID 88133700
3-(2-oxopyrrolidin-3-yl)-6-propan-2-yl-1H-pyridin-2-one
CID 123447727
1,3-Dioxo-7,7a-dihydroisoindole-5-carbaldehyde
CID 124128608

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 5,6-diamino-3a,4-dihydroisoindole-1,3-dione (CID 141040913) is 5,6-diamino-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-diamino-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 5,6-diamino-3a,4-dihydroisoindole-1,3-dione is NC1=C(N)CC2C(=O)NC(=O)C2=C1.
What is the InChIKey of 5,6-diamino-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is FCUFUDPJQANJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1,4H,2,9-10H2,(H,11,12,13).
What are the key properties of 5,6-diamino-3a,4-dihydroisoindole-1,3-dione?
5,6-diamino-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 179.18 g/mol, XLogP of -1.28, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 141040913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).