3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C12H17IN2O3 — CID 155019474

IUPAC3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESIc1c(COC2CCCCO2)nn2c1OCCC2
InChIInChI=1S/C12H17IN2O3/c13-11-9(8-18-10-4-1-2-6-16-10)14-15-5-3-7-17-12(11)15/h10H,1-8H2
InChIKeyLCKKBCCBNVVHLI-UHFFFAOYSA-N
MW364.18 g/mol
LogP2.31
Rot. Bonds3

About 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 155019474) has the molecular formula C12H17IN2O3 and a molecular weight of 364.18 g/mol. Its IUPAC name is 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID155019474
Molecular FormulaC12H17IN2O3
Molecular Weight364.18 g/mol
Exact Mass364.03
IUPAC Name3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESIc1c(COC2CCCCO2)nn2c1OCCC2
InChIInChI=1S/C12H17IN2O3/c13-11-9(8-18-10-4-1-2-6-16-10)14-15-5-3-7-17-12(11)15/h10H,1-8H2
InChIKeyLCKKBCCBNVVHLI-UHFFFAOYSA-N
XLogP2.31
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-2-(oxan-2-yloxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine
CID 155019714
2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
CID 155776024
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 166940250
3-chloro-2-(oxan-2-yloxymethyl)pyridine
CID 168944061
1-methyl-5-[[(2R)-oxan-2-yl]oxymethyl]pyrazol-3-amine
CID 124673951
5-iodo-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 86687194
1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 151692200
3-ethyl-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 162435947
2-(18-iodooctadecoxy)oxane
CID 86124950
(3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanol
CID 102533863
3-(cyclopropylmethyl)-5-(oxan-2-yloxymethyl)-1,2-oxazole
CID 164718904

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 155019474) is 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is Ic1c(COC2CCCCO2)nn2c1OCCC2.
What is the InChIKey of 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is LCKKBCCBNVVHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O3/c13-11-9(8-18-10-4-1-2-6-16-10)14-15-5-3-7-17-12(11)15/h10H,1-8H2.
What are the key properties of 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 364.18 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-(oxan-2-yloxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 155019474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).