2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione

C17H15N3O4 — CID 21203254

IUPAC2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione
SMILESCCc1ccc(NCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C17H15N3O4/c1-2-11-6-8-12(9-7-11)18-10-19-16(21)13-4-3-5-14(20(23)24)15(13)17(19)22/h3-9,18H,2,10H2,1H3
InChIKeyARJKLKYMRCQIOP-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.82
Rot. Bonds5

About 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione

2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione (PubChem CID 21203254) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione
PubChem CID21203254
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione
SMILESCCc1ccc(NCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C17H15N3O4/c1-2-11-6-8-12(9-7-11)18-10-19-16(21)13-4-3-5-14(20(23)24)15(13)17(19)22/h3-9,18H,2,10H2,1H3
InChIKeyARJKLKYMRCQIOP-UHFFFAOYSA-N
XLogP2.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.82
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-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-4-nitroisoindole-1,3-dione
CID 51223141
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
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione (CID 21203254) is 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione is CCc1ccc(NCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is ARJKLKYMRCQIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-11-6-8-12(9-7-11)18-10-19-16(21)13-4-3-5-14(20(23)24)15(13)17(19)22/h3-9,18H,2,10H2,1H3.
What are the key properties of 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione?
2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 325.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 21203254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).