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

C9H14N2O2 — CID 3545680

IUPAC5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)C2CCC(N)CC2C1=O
InChIInChI=1S/C9H14N2O2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h5-7H,2-4,10H2,1H3
InChIKeyZWBXUHHAGPPIKB-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.27
Rot. Bonds

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

5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3545680) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3545680
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)C2CCC(N)CC2C1=O
InChIInChI=1S/C9H14N2O2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h5-7H,2-4,10H2,1H3
InChIKeyZWBXUHHAGPPIKB-UHFFFAOYSA-N
XLogP-0.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3545680) is 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN1C(=O)C2CCC(N)CC2C1=O.
What is the InChIKey of 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZWBXUHHAGPPIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-11-8(12)6-3-2-5(10)4-7(6)9(11)13/h5-7H,2-4,10H2,1H3.
What are the key properties of 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 182.22 g/mol, XLogP of -0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3545680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).