4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione

C15H10N4O6 — CID 21177353

IUPAC4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O6/c20-14-11-2-1-3-12(19(24)25)13(11)15(21)17(14)8-16-9-4-6-10(7-5-9)18(22)23/h1-7,16H,8H2
InChIKeyIHZDODRTCKVVIW-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.17
Rot. Bonds5

About 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione

4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione (PubChem CID 21177353) has the molecular formula C15H10N4O6 and a molecular weight of 342.27 g/mol. Its IUPAC name is 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
PubChem CID21177353
Molecular FormulaC15H10N4O6
Molecular Weight342.27 g/mol
Exact Mass342.06
IUPAC Name4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O6/c20-14-11-2-1-3-12(19(24)25)13(11)15(21)17(14)8-16-9-4-6-10(7-5-9)18(22)23/h1-7,16H,8H2
InChIKeyIHZDODRTCKVVIW-UHFFFAOYSA-N
XLogP2.17
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione (CID 21177353) is 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione?
The InChIKey is IHZDODRTCKVVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O6/c20-14-11-2-1-3-12(19(24)25)13(11)15(21)17(14)8-16-9-4-6-10(7-5-9)18(22)23/h1-7,16H,8H2.
What are the key properties of 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione?
4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione has a molecular weight of 342.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 21177353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).