2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

C20H16N4O5 — CID 1414644

IUPAC2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C20H16N4O5/c25-19-17-7-6-16(29-15-4-2-14(3-5-15)24(27)28)12-18(17)20(26)23(19)10-1-9-22-11-8-21-13-22/h2-8,11-13H,1,9-10H2
InChIKeyUPJYPWGUZFINAS-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.27
Rot. Bonds7

About 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (PubChem CID 1414644) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
PubChem CID1414644
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C20H16N4O5/c25-19-17-7-6-16(29-15-4-2-14(3-5-15)24(27)28)12-18(17)20(26)23(19)10-1-9-22-11-8-21-13-22/h2-8,11-13H,1,9-10H2
InChIKeyUPJYPWGUZFINAS-UHFFFAOYSA-N
XLogP3.27
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
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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Related Compounds

2-(3-imidazol-1-ylpropyl)-5-[2-(3-imidazol-1-ylpropyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 17296157
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
N-(3-imidazol-1-ylpropyl)-2-methyl-2-[2-(4-nitrophenoxy)phenoxy]propanamide
CID 58929138
N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
CID 5196047
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 61462949
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (CID 1414644) is 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is UPJYPWGUZFINAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c25-19-17-7-6-16(29-15-4-2-14(3-5-15)24(27)28)12-18(17)20(26)23(19)10-1-9-22-11-8-21-13-22/h2-8,11-13H,1,9-10H2.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 392.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 1414644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).