5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C13H12ClNO3 — CID 71790490

IUPAC5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(C(=O)Cc1ccccc1Cl)C2
InChIInChI=1S/C13H12ClNO3/c14-10-4-2-1-3-8(10)5-12(16)15-7-9-6-11(15)13(17)18-9/h1-4,9,11H,5-7H2
InChIKeyVXMWYXFMXXDPBK-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.41
Rot. Bonds2

About 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 71790490) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID71790490
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(C(=O)Cc1ccccc1Cl)C2
InChIInChI=1S/C13H12ClNO3/c14-10-4-2-1-3-8(10)5-12(16)15-7-9-6-11(15)13(17)18-9/h1-4,9,11H,5-7H2
InChIKeyVXMWYXFMXXDPBK-UHFFFAOYSA-N
XLogP1.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 71790490) is 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1OC2CC1N(C(=O)Cc1ccccc1Cl)C2.
What is the InChIKey of 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is VXMWYXFMXXDPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c14-10-4-2-1-3-8(10)5-12(16)15-7-9-6-11(15)13(17)18-9/h1-4,9,11H,5-7H2.
What are the key properties of 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 265.70 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)acetyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71790490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).