3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one

C15H10ClNO3 — CID 162408478

IUPAC3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
SMILESO=C1C=CC2(C=C1Cl)CC(C(=O)c1ccccc1)=NO2
InChIInChI=1S/C15H10ClNO3/c16-11-8-15(7-6-13(11)18)9-12(17-20-15)14(19)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGOKRMYXOQFSYNE-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.65
Rot. Bonds2

About 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one

3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (PubChem CID 162408478) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one.

Molecular Properties

Compound Name3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
PubChem CID162408478
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
SMILESO=C1C=CC2(C=C1Cl)CC(C(=O)c1ccccc1)=NO2
InChIInChI=1S/C15H10ClNO3/c16-11-8-15(7-6-13(11)18)9-12(17-20-15)14(19)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGOKRMYXOQFSYNE-UHFFFAOYSA-N
XLogP2.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The IUPAC name of 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one (CID 162408478) is 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one.
What is the SMILES notation for 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The canonical SMILES for 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one is O=C1C=CC2(C=C1Cl)CC(C(=O)c1ccccc1)=NO2.
What is the InChIKey of 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
The InChIKey is GOKRMYXOQFSYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c16-11-8-15(7-6-13(11)18)9-12(17-20-15)14(19)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one?
3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one has a molecular weight of 287.70 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one is sourced from PubChem (CID 162408478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).