(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane

C13H16N2O6 — CID 94037055

IUPAC(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
SMILESO=[N+]([O-])c1ccc(OCCC[C@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c16-14(17)10-5-6-13(12(9-10)15(18)19)21-8-2-4-11-3-1-7-20-11/h5-6,9,11H,1-4,7-8H2/t11-/m1/s1
InChIKeyGJTMKDCXYBWAMD-LLVKDONJSA-N
MW296.28 g/mol
LogP2.84
Rot. Bonds7

About (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane

(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane (PubChem CID 94037055) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane.

Molecular Properties

Compound Name(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
PubChem CID94037055
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
SMILESO=[N+]([O-])c1ccc(OCCC[C@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c16-14(17)10-5-6-13(12(9-10)15(18)19)21-8-2-4-11-3-1-7-20-11/h5-6,9,11H,1-4,7-8H2/t11-/m1/s1
InChIKeyGJTMKDCXYBWAMD-LLVKDONJSA-N
XLogP2.84
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.84
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'}

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Related Compounds

2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
CID 99826412
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
CID 8543319
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17359039
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
5-methoxy-2-nitro-4-[2-(oxolan-2-yl)ethoxy]benzaldehyde
CID 65161326
2-[3-(2-bromo-4-fluorophenoxy)propyl]oxolane
CID 65161375

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane?
The IUPAC name of (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane (CID 94037055) is (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane.
What is the SMILES notation for (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane?
The canonical SMILES for (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane is O=[N+]([O-])c1ccc(OCCC[C@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane?
The InChIKey is GJTMKDCXYBWAMD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-14(17)10-5-6-13(12(9-10)15(18)19)21-8-2-4-11-3-1-7-20-11/h5-6,9,11H,1-4,7-8H2/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane?
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane has a molecular weight of 296.28 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane is sourced from PubChem (CID 94037055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).