5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C8H14ClNO — CID 129051498

IUPAC5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClCCCN1CC2CC1CO2
InChIInChI=1S/C8H14ClNO/c9-2-1-3-10-5-8-4-7(10)6-11-8/h7-8H,1-6H2
InChIKeyBBBGACSASUQMRS-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.09
Rot. Bonds3

About 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane

5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 129051498) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID129051498
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClCCCN1CC2CC1CO2
InChIInChI=1S/C8H14ClNO/c9-2-1-3-10-5-8-4-7(10)6-11-8/h7-8H,1-6H2
InChIKeyBBBGACSASUQMRS-UHFFFAOYSA-N
XLogP1.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 129051498) is 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane is ClCCCN1CC2CC1CO2.
What is the InChIKey of 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is BBBGACSASUQMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c9-2-1-3-10-5-8-4-7(10)6-11-8/h7-8H,1-6H2.
What are the key properties of 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 175.66 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129051498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).