7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione

C9H13NO3 — CID 81468530

IUPAC7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione
SMILESCC1CC2(CC(=O)OC2=O)CN1C
InChIInChI=1S/C9H13NO3/c1-6-3-9(5-10(6)2)4-7(11)13-8(9)12/h6H,3-5H2,1-2H3
InChIKeyZNWLKBWEGUIPIO-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.17
Rot. Bonds

About 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione

7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione (PubChem CID 81468530) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione
PubChem CID81468530
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione
SMILESCC1CC2(CC(=O)OC2=O)CN1C
InChIInChI=1S/C9H13NO3/c1-6-3-9(5-10(6)2)4-7(11)13-8(9)12/h6H,3-5H2,1-2H3
InChIKeyZNWLKBWEGUIPIO-UHFFFAOYSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione (CID 81468530) is 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione is CC1CC2(CC(=O)OC2=O)CN1C.
What is the InChIKey of 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is ZNWLKBWEGUIPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-3-9(5-10(6)2)4-7(11)13-8(9)12/h6H,3-5H2,1-2H3.
What are the key properties of 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione?
7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 183.21 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-oxa-7-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 81468530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).