3-iodo-4-nitro-1-(oxan-4-yl)pyrazole

C8H10IN3O3 — CID 122684246

IUPAC3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
SMILESO=[N+]([O-])c1cn(C2CCOCC2)nc1I
InChIInChI=1S/C8H10IN3O3/c9-8-7(12(13)14)5-11(10-8)6-1-3-15-4-2-6/h5-6H,1-4H2
InChIKeyVZGWRSFHRXAYDN-UHFFFAOYSA-N
MW323.09 g/mol
LogP1.75
Rot. Bonds2

About 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole

3-iodo-4-nitro-1-(oxan-4-yl)pyrazole (PubChem CID 122684246) has the molecular formula C8H10IN3O3 and a molecular weight of 323.09 g/mol. Its IUPAC name is 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
PubChem CID122684246
Molecular FormulaC8H10IN3O3
Molecular Weight323.09 g/mol
Exact Mass322.98
IUPAC Name3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
SMILESO=[N+]([O-])c1cn(C2CCOCC2)nc1I
InChIInChI=1S/C8H10IN3O3/c9-8-7(12(13)14)5-11(10-8)6-1-3-15-4-2-6/h5-6H,1-4H2
InChIKeyVZGWRSFHRXAYDN-UHFFFAOYSA-N
XLogP1.75
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole?
The IUPAC name of 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole (CID 122684246) is 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole is O=[N+]([O-])c1cn(C2CCOCC2)nc1I.
What is the InChIKey of 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole?
The InChIKey is VZGWRSFHRXAYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O3/c9-8-7(12(13)14)5-11(10-8)6-1-3-15-4-2-6/h5-6H,1-4H2.
What are the key properties of 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole?
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole has a molecular weight of 323.09 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-nitro-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 122684246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).