1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene

C20H24N2O5 — CID 54433154

IUPAC1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCOCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O5/c23-21(24)19-13-3-1-9-17(19)11-5-7-15-27-16-8-6-12-18-10-2-4-14-20(18)22(25)26/h1-4,9-10,13-14H,5-8,11-12,15-16H2
InChIKeyWIXKQEJGLYNDDU-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.87
Rot. Bonds12

About 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene

1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene (PubChem CID 54433154) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene.

Molecular Properties

Compound Name1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene
PubChem CID54433154
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCOCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O5/c23-21(24)19-13-3-1-9-17(19)11-5-7-15-27-16-8-6-12-18-10-2-4-14-20(18)22(25)26/h1-4,9-10,13-14H,5-8,11-12,15-16H2
InChIKeyWIXKQEJGLYNDDU-UHFFFAOYSA-N
XLogP4.87
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene?
The IUPAC name of 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene (CID 54433154) is 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene.
What is the SMILES notation for 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene?
The canonical SMILES for 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene is O=[N+]([O-])c1ccccc1CCCCOCCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene?
The InChIKey is WIXKQEJGLYNDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c23-21(24)19-13-3-1-9-17(19)11-5-7-15-27-16-8-6-12-18-10-2-4-14-20(18)22(25)26/h1-4,9-10,13-14H,5-8,11-12,15-16H2.
What are the key properties of 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene?
1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene has a molecular weight of 372.42 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[4-[4-(2-nitrophenyl)butoxy]butyl]benzene is sourced from PubChem (CID 54433154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).