2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione

C15H14N4O4 — CID 18356907

IUPAC2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4/c20-14-11-5-1-2-6-12(11)15(21)18(14)8-4-3-7-17-9-13(16-10-17)19(22)23/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyIBZGEYQYVLYFGN-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.87
Rot. Bonds6

About 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione

2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione (PubChem CID 18356907) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
PubChem CID18356907
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4/c20-14-11-5-1-2-6-12(11)15(21)18(14)8-4-3-7-17-9-13(16-10-17)19(22)23/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyIBZGEYQYVLYFGN-UHFFFAOYSA-N
XLogP1.87
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione with MolForge

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Related Compounds

1-hexyl-4-nitroimidazole
CID 26793694
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine
CID 61387463
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 641838
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione (CID 18356907) is 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is IBZGEYQYVLYFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c20-14-11-5-1-2-6-12(11)15(21)18(14)8-4-3-7-17-9-13(16-10-17)19(22)23/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 314.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 18356907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).