pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C15H15NO4 — CID 18834459

IUPACpyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1cccnc1)C(=O)C2=O
InChIInChI=1S/C15H15NO4/c1-14(2)10-5-6-15(14,12(18)11(10)17)13(19)20-9-4-3-7-16-8-9/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyXQXDALQIXYTTJZ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.56
Rot. Bonds2

About pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 18834459) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID18834459
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namepyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1cccnc1)C(=O)C2=O
InChIInChI=1S/C15H15NO4/c1-14(2)10-5-6-15(14,12(18)11(10)17)13(19)20-9-4-3-7-16-8-9/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyXQXDALQIXYTTJZ-UHFFFAOYSA-N
XLogP1.56
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 18834459) is pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)C2CCC1(C(=O)Oc1cccnc1)C(=O)C2=O.
What is the InChIKey of pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XQXDALQIXYTTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-14(2)10-5-6-15(14,12(18)11(10)17)13(19)20-9-4-3-7-16-8-9/h3-4,7-8,10H,5-6H2,1-2H3.
What are the key properties of pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 18834459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).