5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C9H12N2O3 — CID 117275031

IUPAC5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)C2C3CC(N)C(O3)C2C1=O
InChIInChI=1S/C9H12N2O3/c1-11-8(12)5-4-2-3(10)7(14-4)6(5)9(11)13/h3-7H,2,10H2,1H3
InChIKeyNTDNHTHMJRLIAC-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.28
Rot. Bonds

About 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 117275031) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID117275031
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)C2C3CC(N)C(O3)C2C1=O
InChIInChI=1S/C9H12N2O3/c1-11-8(12)5-4-2-3(10)7(14-4)6(5)9(11)13/h3-7H,2,10H2,1H3
InChIKeyNTDNHTHMJRLIAC-UHFFFAOYSA-N
XLogP-1.28
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 117275031) is 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CN1C(=O)C2C3CC(N)C(O3)C2C1=O.
What is the InChIKey of 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NTDNHTHMJRLIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-11-8(12)5-4-2-3(10)7(14-4)6(5)9(11)13/h3-7H,2,10H2,1H3.
What are the key properties of 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 196.21 g/mol, XLogP of -1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 117275031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).