7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole

C11H17N3O4 — CID 160889689

IUPAC7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole
SMILESCCC1CC2(CC2)OCO1.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/C8H14O2.C3H3N3O2/c1-2-7-5-8(3-4-8)10-6-9-7;7-6(8)3-1-2-4-5-3/h7H,2-6H2,1H3;1-2H,(H,4,5)
InChIKeySOCHOYZRBLFMOX-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.01
Rot. Bonds2

About 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole

7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole (PubChem CID 160889689) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole.

Molecular Properties

Compound Name7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole
PubChem CID160889689
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole
SMILESCCC1CC2(CC2)OCO1.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/C8H14O2.C3H3N3O2/c1-2-7-5-8(3-4-8)10-6-9-7;7-6(8)3-1-2-4-5-3/h7H,2-6H2,1H3;1-2H,(H,4,5)
InChIKeySOCHOYZRBLFMOX-UHFFFAOYSA-N
XLogP2.01
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole?
The IUPAC name of 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole (CID 160889689) is 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole.
What is the SMILES notation for 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole?
The canonical SMILES for 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole is CCC1CC2(CC2)OCO1.O=[N+]([O-])c1ccn[nH]1.
What is the InChIKey of 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole?
The InChIKey is SOCHOYZRBLFMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C3H3N3O2/c1-2-7-5-8(3-4-8)10-6-9-7;7-6(8)3-1-2-4-5-3/h7H,2-6H2,1H3;1-2H,(H,4,5).
What are the key properties of 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole?
7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole has a molecular weight of 255.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4,6-dioxaspiro[2.5]octane;5-nitro-1H-pyrazole is sourced from PubChem (CID 160889689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).