2-(3,5-dinitrophenoxy)oxane

C11H12N2O6 — CID 71368751

IUPAC2-(3,5-dinitrophenoxy)oxane
SMILESO=[N+]([O-])c1cc(OC2CCCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c14-12(15)8-5-9(13(16)17)7-10(6-8)19-11-3-1-2-4-18-11/h5-7,11H,1-4H2
InChIKeySEDMINMIEWXVQK-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.41
Rot. Bonds4

About 2-(3,5-dinitrophenoxy)oxane

2-(3,5-dinitrophenoxy)oxane (PubChem CID 71368751) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-(3,5-dinitrophenoxy)oxane.

Molecular Properties

Compound Name2-(3,5-dinitrophenoxy)oxane
PubChem CID71368751
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name2-(3,5-dinitrophenoxy)oxane
SMILESO=[N+]([O-])c1cc(OC2CCCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c14-12(15)8-5-9(13(16)17)7-10(6-8)19-11-3-1-2-4-18-11/h5-7,11H,1-4H2
InChIKeySEDMINMIEWXVQK-UHFFFAOYSA-N
XLogP2.41
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.41
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-(4-nitrophenoxy)oxane
CID 101172898
2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
CID 11526597
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
2-nitro-6-(oxan-2-yloxy)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 25209678
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
4-(oxan-2-yloxy)benzoic acid
CID 11183645
CID 168763543
CID 168763543
4-(oxan-2-yloxy)phenol
CID 11745519
2-(3,4-dimethylphenoxy)oxane
CID 10987441
CID 143834486
CID 143834486

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinitrophenoxy)oxane?
The IUPAC name of 2-(3,5-dinitrophenoxy)oxane (CID 71368751) is 2-(3,5-dinitrophenoxy)oxane.
What is the SMILES notation for 2-(3,5-dinitrophenoxy)oxane?
The canonical SMILES for 2-(3,5-dinitrophenoxy)oxane is O=[N+]([O-])c1cc(OC2CCCCO2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dinitrophenoxy)oxane?
The InChIKey is SEDMINMIEWXVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c14-12(15)8-5-9(13(16)17)7-10(6-8)19-11-3-1-2-4-18-11/h5-7,11H,1-4H2.
What are the key properties of 2-(3,5-dinitrophenoxy)oxane?
2-(3,5-dinitrophenoxy)oxane has a molecular weight of 268.22 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitrophenoxy)oxane is sourced from PubChem (CID 71368751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).