1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene

C22H28N2O5 — CID 57241460

IUPAC1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCCOCCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O5/c25-23(26)21-15-7-5-13-19(21)11-3-1-9-17-29-18-10-2-4-12-20-14-6-8-16-22(20)24(27)28/h5-8,13-16H,1-4,9-12,17-18H2
InChIKeyFOXBISPNNNMYTA-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.65
Rot. Bonds14

About 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene

1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene (PubChem CID 57241460) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene.

Molecular Properties

Compound Name1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene
PubChem CID57241460
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCCCCOCCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O5/c25-23(26)21-15-7-5-13-19(21)11-3-1-9-17-29-18-10-2-4-12-20-14-6-8-16-22(20)24(27)28/h5-8,13-16H,1-4,9-12,17-18H2
InChIKeyFOXBISPNNNMYTA-UHFFFAOYSA-N
XLogP5.65
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.65
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-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene?
The IUPAC name of 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene (CID 57241460) is 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene.
What is the SMILES notation for 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene?
The canonical SMILES for 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene is O=[N+]([O-])c1ccccc1CCCCCOCCCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene?
The InChIKey is FOXBISPNNNMYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c25-23(26)21-15-7-5-13-19(21)11-3-1-9-17-29-18-10-2-4-12-20-14-6-8-16-22(20)24(27)28/h5-8,13-16H,1-4,9-12,17-18H2.
What are the key properties of 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene?
1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene has a molecular weight of 400.48 g/mol, XLogP of 5.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[5-[5-(2-nitrophenyl)pentoxy]pentyl]benzene is sourced from PubChem (CID 57241460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).