1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole

C11H15IN2O2 — CID 134360989

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole
SMILESIc1ccn(C2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C11H15IN2O2/c12-10-3-6-14(13-10)9-1-4-11(5-2-9)15-7-8-16-11/h3,6,9H,1-2,4-5,7-8H2
InChIKeyQADPQDBVLAOWCP-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.35
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole (PubChem CID 134360989) 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)-3-iodopyrazole.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole
PubChem CID134360989
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole
SMILESIc1ccn(C2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C11H15IN2O2/c12-10-3-6-14(13-10)9-1-4-11(5-2-9)15-7-8-16-11/h3,6,9H,1-2,4-5,7-8H2
InChIKeyQADPQDBVLAOWCP-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)-3-iodopyrazole?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole (CID 134360989) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole is Ic1ccn(C2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole?
The InChIKey is QADPQDBVLAOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c12-10-3-6-14(13-10)9-1-4-11(5-2-9)15-7-8-16-11/h3,6,9H,1-2,4-5,7-8H2.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-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)-3-iodopyrazole is sourced from PubChem (CID 134360989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).