1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole

C10H13IN2O2 — CID 58516075

IUPAC1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole
SMILESCc1c(I)cnn1C1CC2(C1)OCCO2
InChIInChI=1S/C10H13IN2O2/c1-7-9(11)6-12-13(7)8-4-10(5-8)14-2-3-15-10/h6,8H,2-5H2,1H3
InChIKeyTVWFEZBVXDGBBV-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.87
Rot. Bonds1

About 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole

1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole (PubChem CID 58516075) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole.

Molecular Properties

Compound Name1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole
PubChem CID58516075
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole
SMILESCc1c(I)cnn1C1CC2(C1)OCCO2
InChIInChI=1S/C10H13IN2O2/c1-7-9(11)6-12-13(7)8-4-10(5-8)14-2-3-15-10/h6,8H,2-5H2,1H3
InChIKeyTVWFEZBVXDGBBV-UHFFFAOYSA-N
XLogP1.87
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole?
The IUPAC name of 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole (CID 58516075) is 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole.
What is the SMILES notation for 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole?
The canonical SMILES for 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole is Cc1c(I)cnn1C1CC2(C1)OCCO2.
What is the InChIKey of 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole?
The InChIKey is TVWFEZBVXDGBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-7-9(11)6-12-13(7)8-4-10(5-8)14-2-3-15-10/h6,8H,2-5H2,1H3.
What are the key properties of 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole?
1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole has a molecular weight of 320.13 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dioxaspiro[3.4]octan-2-yl)-4-iodo-5-methylpyrazole is sourced from PubChem (CID 58516075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).