1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole

C11H15IN2O2 — CID 59541125

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole
SMILESIc1cnn(C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C11H15IN2O2/c12-9-7-13-14(8-9)10-1-3-11(4-2-10)15-5-6-16-11/h7-8,10H,1-6H2
InChIKeySIDQQOPFQUKOHM-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.35
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole

1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole (PubChem CID 59541125) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole
PubChem CID59541125
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole
SMILESIc1cnn(C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C11H15IN2O2/c12-9-7-13-14(8-9)10-1-3-11(4-2-10)15-5-6-16-11/h7-8,10H,1-6H2
InChIKeySIDQQOPFQUKOHM-UHFFFAOYSA-N
XLogP2.35
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.35
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-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole (CID 59541125) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole is Ic1cnn(C2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole?
The InChIKey is SIDQQOPFQUKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c12-9-7-13-14(8-9)10-1-3-11(4-2-10)15-5-6-16-11/h7-8,10H,1-6H2.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole has a molecular weight of 334.16 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodopyrazole is sourced from PubChem (CID 59541125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).