2-[4-(4-nitrophenoxy)butoxy]oxane

C15H21NO5 — CID 86179087

IUPAC2-[4-(4-nitrophenoxy)butoxy]oxane
SMILESO=[N+]([O-])c1ccc(OCCCCOC2CCCCO2)cc1
InChIInChI=1S/C15H21NO5/c17-16(18)13-6-8-14(9-7-13)19-10-3-4-12-21-15-5-1-2-11-20-15/h6-9,15H,1-5,10-12H2
InChIKeyYURPJIXIMHCCNQ-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.30
Rot. Bonds8

About 2-[4-(4-nitrophenoxy)butoxy]oxane

2-[4-(4-nitrophenoxy)butoxy]oxane (PubChem CID 86179087) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[4-(4-nitrophenoxy)butoxy]oxane.

Molecular Properties

Compound Name2-[4-(4-nitrophenoxy)butoxy]oxane
PubChem CID86179087
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-[4-(4-nitrophenoxy)butoxy]oxane
SMILESO=[N+]([O-])c1ccc(OCCCCOC2CCCCO2)cc1
InChIInChI=1S/C15H21NO5/c17-16(18)13-6-8-14(9-7-13)19-10-3-4-12-21-15-5-1-2-11-20-15/h6-9,15H,1-5,10-12H2
InChIKeyYURPJIXIMHCCNQ-UHFFFAOYSA-N
XLogP3.30
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.30
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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Related Compounds

(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
CID 125143099
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
2-(3-nitropropoxy)oxane
CID 13425358
2-(2-phenoxyethoxy)oxane
CID 11736193
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
[1-[tert-butyl(dimethyl)silyl]oxy-13-(oxan-2-yloxy)tridecan-3-yl] (4-nitrophenyl) carbonate
CID 154314251
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
2-(2-nitroethoxy)oxane
CID 3748656

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenoxy)butoxy]oxane?
The IUPAC name of 2-[4-(4-nitrophenoxy)butoxy]oxane (CID 86179087) is 2-[4-(4-nitrophenoxy)butoxy]oxane.
What is the SMILES notation for 2-[4-(4-nitrophenoxy)butoxy]oxane?
The canonical SMILES for 2-[4-(4-nitrophenoxy)butoxy]oxane is O=[N+]([O-])c1ccc(OCCCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenoxy)butoxy]oxane?
The InChIKey is YURPJIXIMHCCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c17-16(18)13-6-8-14(9-7-13)19-10-3-4-12-21-15-5-1-2-11-20-15/h6-9,15H,1-5,10-12H2.
What are the key properties of 2-[4-(4-nitrophenoxy)butoxy]oxane?
2-[4-(4-nitrophenoxy)butoxy]oxane has a molecular weight of 295.33 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenoxy)butoxy]oxane is sourced from PubChem (CID 86179087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).