5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole

C10H13N3O4 — CID 118270519

IUPAC5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1CC1CC2OC2CCO1
InChIInChI=1S/C10H13N3O4/c14-13(15)8-5-11-12-7(8)3-6-4-10-9(17-10)1-2-16-6/h5-6,9-10H,1-4H2,(H,11,12)
InChIKeyODFHAGDTMJODPJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.81
Rot. Bonds3

About 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole

5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole (PubChem CID 118270519) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole
PubChem CID118270519
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1CC1CC2OC2CCO1
InChIInChI=1S/C10H13N3O4/c14-13(15)8-5-11-12-7(8)3-6-4-10-9(17-10)1-2-16-6/h5-6,9-10H,1-4H2,(H,11,12)
InChIKeyODFHAGDTMJODPJ-UHFFFAOYSA-N
XLogP0.81
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.81
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole?
The IUPAC name of 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole (CID 118270519) is 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole?
The canonical SMILES for 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1CC1CC2OC2CCO1.
What is the InChIKey of 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole?
The InChIKey is ODFHAGDTMJODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-13(15)8-5-11-12-7(8)3-6-4-10-9(17-10)1-2-16-6/h5-6,9-10H,1-4H2,(H,11,12).
What are the key properties of 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole?
5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole has a molecular weight of 239.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,8-dioxabicyclo[5.1.0]octan-3-ylmethyl)-4-nitro-1H-pyrazole is sourced from PubChem (CID 118270519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).