5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione

C10H9N3O4 — CID 59761847

IUPAC5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione
SMILESCc1c(N)c([N+](=O)[O-])c(C)c2c1C(=O)NC2=O
InChIInChI=1S/C10H9N3O4/c1-3-5-6(10(15)12-9(5)14)4(2)8(7(3)11)13(16)17/h11H2,1-2H3,(H,12,14,15)
InChIKeyGRVVXHAWEUFMSX-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.68
Rot. Bonds1

About 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione

5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione (PubChem CID 59761847) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione
PubChem CID59761847
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione
SMILESCc1c(N)c([N+](=O)[O-])c(C)c2c1C(=O)NC2=O
InChIInChI=1S/C10H9N3O4/c1-3-5-6(10(15)12-9(5)14)4(2)8(7(3)11)13(16)17/h11H2,1-2H3,(H,12,14,15)
InChIKeyGRVVXHAWEUFMSX-UHFFFAOYSA-N
XLogP0.68
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
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-4,7-dimethyl-6-nitroisoindole-1,3-dione?
The IUPAC name of 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione (CID 59761847) is 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione.
What is the SMILES notation for 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione?
The canonical SMILES for 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione is Cc1c(N)c([N+](=O)[O-])c(C)c2c1C(=O)NC2=O.
What is the InChIKey of 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione?
The InChIKey is GRVVXHAWEUFMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-3-5-6(10(15)12-9(5)14)4(2)8(7(3)11)13(16)17/h11H2,1-2H3,(H,12,14,15).
What are the key properties of 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione?
5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione has a molecular weight of 235.20 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4,7-dimethyl-6-nitroisoindole-1,3-dione is sourced from PubChem (CID 59761847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).