8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

C10H13NO4 — CID 43829186

IUPAC8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC1(C)C2CCC1(C(N)=O)C(=O)OC2=O
InChIInChI=1S/C10H13NO4/c1-9(2)5-3-4-10(9,7(11)13)8(14)15-6(5)12/h5H,3-4H2,1-2H3,(H2,11,13)
InChIKeyLDOJEYJKQSTIMH-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.02
Rot. Bonds1

About 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 43829186) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID43829186
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC1(C)C2CCC1(C(N)=O)C(=O)OC2=O
InChIInChI=1S/C10H13NO4/c1-9(2)5-3-4-10(9,7(11)13)8(14)15-6(5)12/h5H,3-4H2,1-2H3,(H2,11,13)
InChIKeyLDOJEYJKQSTIMH-UHFFFAOYSA-N
XLogP-0.02
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 43829186) is 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is CC1(C)C2CCC1(C(N)=O)C(=O)OC2=O.
What is the InChIKey of 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is LDOJEYJKQSTIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-9(2)5-3-4-10(9,7(11)13)8(14)15-6(5)12/h5H,3-4H2,1-2H3,(H2,11,13).
What are the key properties of 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 211.22 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 43829186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).