2-(nitromethyl)-1,4-dioxane

C5H9NO4 — CID 57008772

IUPAC2-(nitromethyl)-1,4-dioxane
SMILESO=[N+]([O-])CC1COCCO1
InChIInChI=1S/C5H9NO4/c7-6(8)3-5-4-9-1-2-10-5/h5H,1-4H2
InChIKeyFQVQAPJNRHGXIE-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.32
Rot. Bonds2

About 2-(nitromethyl)-1,4-dioxane

2-(nitromethyl)-1,4-dioxane (PubChem CID 57008772) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 2-(nitromethyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(nitromethyl)-1,4-dioxane
PubChem CID57008772
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name2-(nitromethyl)-1,4-dioxane
SMILESO=[N+]([O-])CC1COCCO1
InChIInChI=1S/C5H9NO4/c7-6(8)3-5-4-9-1-2-10-5/h5H,1-4H2
InChIKeyFQVQAPJNRHGXIE-UHFFFAOYSA-N
XLogP-0.32
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)-1,4-dioxane?
The IUPAC name of 2-(nitromethyl)-1,4-dioxane (CID 57008772) is 2-(nitromethyl)-1,4-dioxane.
What is the SMILES notation for 2-(nitromethyl)-1,4-dioxane?
The canonical SMILES for 2-(nitromethyl)-1,4-dioxane is O=[N+]([O-])CC1COCCO1.
What is the InChIKey of 2-(nitromethyl)-1,4-dioxane?
The InChIKey is FQVQAPJNRHGXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c7-6(8)3-5-4-9-1-2-10-5/h5H,1-4H2.
What are the key properties of 2-(nitromethyl)-1,4-dioxane?
2-(nitromethyl)-1,4-dioxane has a molecular weight of 147.13 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)-1,4-dioxane is sourced from PubChem (CID 57008772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).