2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one

C11H14IN3O2 — CID 79078175

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CN3CCCC3CO2)ncc1I
InChIInChI=1S/C11H14IN3O2/c12-8-4-13-10(14-11(8)16)9-5-15-3-1-2-7(15)6-17-9/h4,7,9H,1-3,5-6H2,(H,13,14,16)
InChIKeyOQKDKBNHCIUQHZ-UHFFFAOYSA-N
MW347.16 g/mol
LogP0.91
Rot. Bonds1

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 79078175) has the molecular formula C11H14IN3O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID79078175
Molecular FormulaC11H14IN3O2
Molecular Weight347.16 g/mol
Exact Mass347.01
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CN3CCCC3CO2)ncc1I
InChIInChI=1S/C11H14IN3O2/c12-8-4-13-10(14-11(8)16)9-5-15-3-1-2-7(15)6-17-9/h4,7,9H,1-3,5-6H2,(H,13,14,16)
InChIKeyOQKDKBNHCIUQHZ-UHFFFAOYSA-N
XLogP0.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
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 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one (CID 79078175) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(C2CN3CCCC3CO2)ncc1I.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OQKDKBNHCIUQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2/c12-8-4-13-10(14-11(8)16)9-5-15-3-1-2-7(15)6-17-9/h4,7,9H,1-3,5-6H2,(H,13,14,16).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 347.16 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 79078175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).