2-(anilinomethyl)-4-nitroisoindole-1,3-dione

C15H11N3O4 — CID 554533

IUPAC2-(anilinomethyl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CNc1ccccc1
InChIInChI=1S/C15H11N3O4/c19-14-11-7-4-8-12(18(21)22)13(11)15(20)17(14)9-16-10-5-2-1-3-6-10/h1-8,16H,9H2
InChIKeyNGECSDLZMQXFMY-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.26
Rot. Bonds4

About 2-(anilinomethyl)-4-nitroisoindole-1,3-dione

2-(anilinomethyl)-4-nitroisoindole-1,3-dione (PubChem CID 554533) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-(anilinomethyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(anilinomethyl)-4-nitroisoindole-1,3-dione
PubChem CID554533
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name2-(anilinomethyl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CNc1ccccc1
InChIInChI=1S/C15H11N3O4/c19-14-11-7-4-8-12(18(21)22)13(11)15(20)17(14)9-16-10-5-2-1-3-6-10/h1-8,16H,9H2
InChIKeyNGECSDLZMQXFMY-UHFFFAOYSA-N
XLogP2.26
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
CID 21177353
2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione
CID 21203254
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
CID 55504954
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(anilinomethyl)-4-nitroisoindole-1,3-dione (CID 554533) is 2-(anilinomethyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(anilinomethyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(anilinomethyl)-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CNc1ccccc1.
What is the InChIKey of 2-(anilinomethyl)-4-nitroisoindole-1,3-dione?
The InChIKey is NGECSDLZMQXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-14-11-7-4-8-12(18(21)22)13(11)15(20)17(14)9-16-10-5-2-1-3-6-10/h1-8,16H,9H2.
What are the key properties of 2-(anilinomethyl)-4-nitroisoindole-1,3-dione?
2-(anilinomethyl)-4-nitroisoindole-1,3-dione has a molecular weight of 297.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 554533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).