3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

C10H11ClIN3O — CID 86665883

IUPAC3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESClc1cc(N2CC3CCC(C2)O3)nc(I)n1
InChIInChI=1S/C10H11ClIN3O/c11-8-3-9(14-10(12)13-8)15-4-6-1-2-7(5-15)16-6/h3,6-7H,1-2,4-5H2
InChIKeyPSMWRQNFDHZJBC-UHFFFAOYSA-N
MW351.58 g/mol
LogP2.10
Rot. Bonds1

About 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 86665883) has the molecular formula C10H11ClIN3O and a molecular weight of 351.58 g/mol. Its IUPAC name is 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID86665883
Molecular FormulaC10H11ClIN3O
Molecular Weight351.58 g/mol
Exact Mass350.96
IUPAC Name3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESClc1cc(N2CC3CCC(C2)O3)nc(I)n1
InChIInChI=1S/C10H11ClIN3O/c11-8-3-9(14-10(12)13-8)15-4-6-1-2-7(5-15)16-6/h3,6-7H,1-2,4-5H2
InChIKeyPSMWRQNFDHZJBC-UHFFFAOYSA-N
XLogP2.10
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 52.10
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 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 86665883) is 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane is Clc1cc(N2CC3CCC(C2)O3)nc(I)n1.
What is the InChIKey of 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is PSMWRQNFDHZJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClIN3O/c11-8-3-9(14-10(12)13-8)15-4-6-1-2-7(5-15)16-6/h3,6-7H,1-2,4-5H2.
What are the key properties of 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 351.58 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-iodopyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 86665883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).