2-(3-nitropropoxy)oxane

C8H15NO4 — CID 13425358

IUPAC2-(3-nitropropoxy)oxane
SMILESO=[N+]([O-])CCCOC1CCCCO1
InChIInChI=1S/C8H15NO4/c10-9(11)5-3-7-13-8-4-1-2-6-12-8/h8H,1-7H2
InChIKeyBOFJQXDJPKTPKY-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.20
Rot. Bonds5

About 2-(3-nitropropoxy)oxane

2-(3-nitropropoxy)oxane (PubChem CID 13425358) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(3-nitropropoxy)oxane.

Molecular Properties

Compound Name2-(3-nitropropoxy)oxane
PubChem CID13425358
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-(3-nitropropoxy)oxane
SMILESO=[N+]([O-])CCCOC1CCCCO1
InChIInChI=1S/C8H15NO4/c10-9(11)5-3-7-13-8-4-1-2-6-12-8/h8H,1-7H2
InChIKeyBOFJQXDJPKTPKY-UHFFFAOYSA-N
XLogP1.20
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitroethoxy)oxane
CID 3748656
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(12-bromododecoxy)oxane
CID 11078592
2-(12-chlorododecoxy)oxane
CID 14014573
2-octacosoxyoxane
CID 11214102
2-(18-iodooctadecoxy)oxane
CID 86124950
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710
zinc 2-(3-bromopropoxy)oxane
CID 175895645

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropropoxy)oxane?
The IUPAC name of 2-(3-nitropropoxy)oxane (CID 13425358) is 2-(3-nitropropoxy)oxane.
What is the SMILES notation for 2-(3-nitropropoxy)oxane?
The canonical SMILES for 2-(3-nitropropoxy)oxane is O=[N+]([O-])CCCOC1CCCCO1.
What is the InChIKey of 2-(3-nitropropoxy)oxane?
The InChIKey is BOFJQXDJPKTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c10-9(11)5-3-7-13-8-4-1-2-6-12-8/h8H,1-7H2.
What are the key properties of 2-(3-nitropropoxy)oxane?
2-(3-nitropropoxy)oxane has a molecular weight of 189.21 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropropoxy)oxane is sourced from PubChem (CID 13425358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).