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

C12H17IN2O2 — CID 58516041

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole
SMILESCc1nn(C2CCC3(CC2)OCCO3)cc1I
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)8-15(14-9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3
InChIKeyZZXXNAGWGGHIQH-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.65
Rot. Bonds1

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

1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole (PubChem CID 58516041) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole
PubChem CID58516041
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole
SMILESCc1nn(C2CCC3(CC2)OCCO3)cc1I
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)8-15(14-9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3
InChIKeyZZXXNAGWGGHIQH-UHFFFAOYSA-N
XLogP2.65
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 58516047
CID 58516047
CID 58516062
CID 58516062
CID 135341922
CID 135341922
CID 167439890
CID 167439890
CID 167439978
CID 167439978
CID 58516019
CID 58516019
CID 58516073
CID 58516073
CID 58516075
CID 58516075
CID 59541125
CID 59541125
CID 67003907
CID 67003907
CID 67004362
CID 67004362
CID 67004370
CID 67004370

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole (CID 58516041) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole is Cc1nn(C2CCC3(CC2)OCCO3)cc1I.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
The InChIKey is ZZXXNAGWGGHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-9-11(13)8-15(14-9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole has a molecular weight of 348.18 g/mol, XLogP of 2.65, 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-iodo-3-methylpyrazole is sourced from PubChem (CID 58516041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).