2-(2-nitroethoxy)oxane

C7H13NO4 — CID 3748656

IUPAC2-(2-nitroethoxy)oxane
SMILESO=[N+]([O-])CCOC1CCCCO1
InChIInChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2
InChIKeyKQDXRRAVDLIMGM-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.81
Rot. Bonds4

About 2-(2-nitroethoxy)oxane

2-(2-nitroethoxy)oxane (PubChem CID 3748656) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-(2-nitroethoxy)oxane.

Molecular Properties

Compound Name2-(2-nitroethoxy)oxane
PubChem CID3748656
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-(2-nitroethoxy)oxane
SMILESO=[N+]([O-])CCOC1CCCCO1
InChIInChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2
InChIKeyKQDXRRAVDLIMGM-UHFFFAOYSA-N
XLogP0.81
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-nitroethoxy)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-nitropropoxy)oxane
CID 13425358
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-(2-chloroethoxy)oxepane
CID 24977653
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(2-nitroethyl)oxane
CID 14765796
2-(12-bromododecoxy)oxane
CID 11078592
2-(2-methylsulfinylethoxy)oxane
CID 139397304
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-nitro-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129411763

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroethoxy)oxane?
The IUPAC name of 2-(2-nitroethoxy)oxane (CID 3748656) is 2-(2-nitroethoxy)oxane.
What is the SMILES notation for 2-(2-nitroethoxy)oxane?
The canonical SMILES for 2-(2-nitroethoxy)oxane is O=[N+]([O-])CCOC1CCCCO1.
What is the InChIKey of 2-(2-nitroethoxy)oxane?
The InChIKey is KQDXRRAVDLIMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2.
What are the key properties of 2-(2-nitroethoxy)oxane?
2-(2-nitroethoxy)oxane has a molecular weight of 175.18 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroethoxy)oxane is sourced from PubChem (CID 3748656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).