nitromethane;oxane

C26H53NO7 — CID 70634859

IUPACnitromethane;oxane
SMILESC1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C[N+](=O)[O-]
InChIInChI=1S/5C5H10O.CH3NO2/c5*1-2-4-6-5-3-1;1-2(3)4/h5*1-5H2;1H3
InChIKeyLGZOQAHWGRVTRI-UHFFFAOYSA-N
MW491.71 g/mol
LogP5.83
Rot. Bonds

About nitromethane;oxane

nitromethane;oxane (PubChem CID 70634859) has the molecular formula C26H53NO7 and a molecular weight of 491.71 g/mol. Its IUPAC name is nitromethane;oxane.

Molecular Properties

Compound Namenitromethane;oxane
PubChem CID70634859
Molecular FormulaC26H53NO7
Molecular Weight491.71 g/mol
Exact Mass491.38
IUPAC Namenitromethane;oxane
SMILESC1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C[N+](=O)[O-]
InChIInChI=1S/5C5H10O.CH3NO2/c5*1-2-4-6-5-3-1;1-2(3)4/h5*1-5H2;1H3
InChIKeyLGZOQAHWGRVTRI-UHFFFAOYSA-N
XLogP5.83
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of nitromethane;oxane?
The IUPAC name of nitromethane;oxane (CID 70634859) is nitromethane;oxane.
What is the SMILES notation for nitromethane;oxane?
The canonical SMILES for nitromethane;oxane is C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C[N+](=O)[O-].
What is the InChIKey of nitromethane;oxane?
The InChIKey is LGZOQAHWGRVTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C5H10O.CH3NO2/c5*1-2-4-6-5-3-1;1-2(3)4/h5*1-5H2;1H3.
What are the key properties of nitromethane;oxane?
nitromethane;oxane has a molecular weight of 491.71 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitromethane;oxane is sourced from PubChem (CID 70634859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).