5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane

C10H11IN2O — CID 175688907

IUPAC5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESIc1ccnc(N2CCOC3CC32)c1
InChIInChI=1S/C10H11IN2O/c11-7-1-2-12-10(5-7)13-3-4-14-9-6-8(9)13/h1-2,5,8-9H,3-4,6H2
InChIKeyNTCICUCCLABWBS-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.66
Rot. Bonds1

About 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane

5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane (PubChem CID 175688907) has the molecular formula C10H11IN2O and a molecular weight of 302.12 g/mol. Its IUPAC name is 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane
PubChem CID175688907
Molecular FormulaC10H11IN2O
Molecular Weight302.12 g/mol
Exact Mass301.99
IUPAC Name5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESIc1ccnc(N2CCOC3CC32)c1
InChIInChI=1S/C10H11IN2O/c11-7-1-2-12-10(5-7)13-3-4-14-9-6-8(9)13/h1-2,5,8-9H,3-4,6H2
InChIKeyNTCICUCCLABWBS-UHFFFAOYSA-N
XLogP1.66
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The IUPAC name of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane (CID 175688907) is 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The canonical SMILES for 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane is Ic1ccnc(N2CCOC3CC32)c1.
What is the InChIKey of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The InChIKey is NTCICUCCLABWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O/c11-7-1-2-12-10(5-7)13-3-4-14-9-6-8(9)13/h1-2,5,8-9H,3-4,6H2.
What are the key properties of 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane has a molecular weight of 302.12 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-2-pyridinyl)-2-oxa-5-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 175688907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).