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

C8H9N3O2 — CID 141040921

IUPAC4,5-diamino-3a,4-dihydroisoindole-1,3-dione
SMILESNC1=CC=C2C(=O)NC(=O)C2C1N
InChIInChI=1S/C8H9N3O2/c9-4-2-1-3-5(6(4)10)8(13)11-7(3)12/h1-2,5-6H,9-10H2,(H,11,12,13)
InChIKeyCHPXPLMLQALVRD-UHFFFAOYSA-N
MW179.18 g/mol
LogP-1.63
Rot. Bonds

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

4,5-diamino-3a,4-dihydroisoindole-1,3-dione (PubChem CID 141040921) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4,5-diamino-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,5-diamino-3a,4-dihydroisoindole-1,3-dione
PubChem CID141040921
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4,5-diamino-3a,4-dihydroisoindole-1,3-dione
SMILESNC1=CC=C2C(=O)NC(=O)C2C1N
InChIInChI=1S/C8H9N3O2/c9-4-2-1-3-5(6(4)10)8(13)11-7(3)12/h1-2,5-6H,9-10H2,(H,11,12,13)
InChIKeyCHPXPLMLQALVRD-UHFFFAOYSA-N
XLogP-1.63
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 ≤ 5-1.63
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

3-(2-oxopyrrolidin-3-yl)-6-propan-2-yl-1H-pyridin-2-one
CID 123447727
5,6-Diamino-3a,4-dihydroisoindole-1,3-dione
CID 141040913
6-methyl-3-(5-oxopyrrolidin-3-yl)-1H-pyridin-2-one
CID 129979675
6-methyl-4-(5-oxopyrrolidin-3-yl)-1H-pyridin-2-one
CID 129979687
6-methyl-3-pyrrolidin-3-yl-1H-pyridin-2-one
CID 133672064

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 4,5-diamino-3a,4-dihydroisoindole-1,3-dione (CID 141040921) is 4,5-diamino-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4,5-diamino-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 4,5-diamino-3a,4-dihydroisoindole-1,3-dione is NC1=CC=C2C(=O)NC(=O)C2C1N.
What is the InChIKey of 4,5-diamino-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is CHPXPLMLQALVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-4-2-1-3-5(6(4)10)8(13)11-7(3)12/h1-2,5-6H,9-10H2,(H,11,12,13).
What are the key properties of 4,5-diamino-3a,4-dihydroisoindole-1,3-dione?
4,5-diamino-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 179.18 g/mol, XLogP of -1.63, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 141040921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).