4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C11H15NO3 — CID 2941962

IUPAC4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(N)=O)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H15NO3/c1-9(2)10(3)4-5-11(9,8(12)15)7(14)6(10)13/h4-5H2,1-3H3,(H2,12,15)
InChIKeyAIIWBFBLBSNDKB-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.44
Rot. Bonds1

About 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2941962) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2941962
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(N)=O)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H15NO3/c1-9(2)10(3)4-5-11(9,8(12)15)7(14)6(10)13/h4-5H2,1-3H3,(H2,12,15)
InChIKeyAIIWBFBLBSNDKB-UHFFFAOYSA-N
XLogP0.44
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 2941962) is 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(N)=O)(C(=O)C1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is AIIWBFBLBSNDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-9(2)10(3)4-5-11(9,8(12)15)7(14)6(10)13/h4-5H2,1-3H3,(H2,12,15).
What are the key properties of 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 209.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2941962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).