5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione

C11H11N3O4 — CID 66690274

IUPAC5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)N1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H11N3O4/c1-5(2)13-10(15)6-3-8(12)9(14(17)18)4-7(6)11(13)16/h3-5H,12H2,1-2H3
InChIKeyQCIXRBVBZLTLIY-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.18
Rot. Bonds2

About 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione

5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione (PubChem CID 66690274) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione
PubChem CID66690274
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)N1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H11N3O4/c1-5(2)13-10(15)6-3-8(12)9(14(17)18)4-7(6)11(13)16/h3-5H,12H2,1-2H3
InChIKeyQCIXRBVBZLTLIY-UHFFFAOYSA-N
XLogP1.18
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione (CID 66690274) is 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione is CC(C)N1C(=O)c2cc(N)c([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is QCIXRBVBZLTLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-5(2)13-10(15)6-3-8(12)9(14(17)18)4-7(6)11(13)16/h3-5H,12H2,1-2H3.
What are the key properties of 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione?
5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 249.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 66690274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).