6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate

C14H19NO3 — CID 174616019

IUPAC6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate
SMILESCCOC(=O)C(C)CC.O=C1Nc2cccc1c2
InChIInChI=1S/C7H5NO.C7H14O2/c9-7-5-2-1-3-6(4-5)8-7;1-4-6(3)7(8)9-5-2/h1-4H,(H,8,9);6H,4-5H2,1-3H3
InChIKeyKPVMKJUTJHIGLW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.85
Rot. Bonds3

About 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate

6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate (PubChem CID 174616019) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate.

Molecular Properties

Compound Name6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate
PubChem CID174616019
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate
SMILESCCOC(=O)C(C)CC.O=C1Nc2cccc1c2
InChIInChI=1S/C7H5NO.C7H14O2/c9-7-5-2-1-3-6(4-5)8-7;1-4-6(3)7(8)9-5-2/h1-4H,(H,8,9);6H,4-5H2,1-3H3
InChIKeyKPVMKJUTJHIGLW-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate?
The IUPAC name of 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate (CID 174616019) is 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate.
What is the SMILES notation for 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate?
The canonical SMILES for 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate is CCOC(=O)C(C)CC.O=C1Nc2cccc1c2.
What is the InChIKey of 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate?
The InChIKey is KPVMKJUTJHIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C7H14O2/c9-7-5-2-1-3-6(4-5)8-7;1-4-6(3)7(8)9-5-2/h1-4H,(H,8,9);6H,4-5H2,1-3H3.
What are the key properties of 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate?
6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate has a molecular weight of 249.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azabicyclo[3.2.1]octa-1(8),2,4-trien-7-one;ethyl 2-methylbutanoate is sourced from PubChem (CID 174616019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).