2-[(2,4-dinitrophenoxy)methyl]oxane

C12H14N2O6 — CID 15869090

IUPAC2-[(2,4-dinitrophenoxy)methyl]oxane
SMILESO=[N+]([O-])c1ccc(OCC2CCCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c15-13(16)9-4-5-12(11(7-9)14(17)18)20-8-10-3-1-2-6-19-10/h4-5,7,10H,1-3,6,8H2
InChIKeyIVDBPIGGUYGEDJ-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.45
Rot. Bonds5

About 2-[(2,4-dinitrophenoxy)methyl]oxane

2-[(2,4-dinitrophenoxy)methyl]oxane (PubChem CID 15869090) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenoxy)methyl]oxane.

Molecular Properties

Compound Name2-[(2,4-dinitrophenoxy)methyl]oxane
PubChem CID15869090
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[(2,4-dinitrophenoxy)methyl]oxane
SMILESO=[N+]([O-])c1ccc(OCC2CCCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c15-13(16)9-4-5-12(11(7-9)14(17)18)20-8-10-3-1-2-6-19-10/h4-5,7,10H,1-3,6,8H2
InChIKeyIVDBPIGGUYGEDJ-UHFFFAOYSA-N
XLogP2.45
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
CID 8543319
2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
CID 104699154
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458787
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342372
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenoxy)methyl]oxane?
The IUPAC name of 2-[(2,4-dinitrophenoxy)methyl]oxane (CID 15869090) is 2-[(2,4-dinitrophenoxy)methyl]oxane.
What is the SMILES notation for 2-[(2,4-dinitrophenoxy)methyl]oxane?
The canonical SMILES for 2-[(2,4-dinitrophenoxy)methyl]oxane is O=[N+]([O-])c1ccc(OCC2CCCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2,4-dinitrophenoxy)methyl]oxane?
The InChIKey is IVDBPIGGUYGEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-13(16)9-4-5-12(11(7-9)14(17)18)20-8-10-3-1-2-6-19-10/h4-5,7,10H,1-3,6,8H2.
What are the key properties of 2-[(2,4-dinitrophenoxy)methyl]oxane?
2-[(2,4-dinitrophenoxy)methyl]oxane has a molecular weight of 282.25 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenoxy)methyl]oxane is sourced from PubChem (CID 15869090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).