dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C12H13NO5 — CID 12615726

IUPACdimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1N2C(C)=O
InChIInChI=1S/C12H13NO5/c1-6(14)13-7-4-5-8(13)10(12(16)18-3)9(7)11(15)17-2/h4-5,7-8H,1-3H3
InChIKeyJFYBUXUZUQUHKJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.20
Rot. Bonds2

About dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 12615726) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID12615726
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namedimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1N2C(C)=O
InChIInChI=1S/C12H13NO5/c1-6(14)13-7-4-5-8(13)10(12(16)18-3)9(7)11(15)17-2/h4-5,7-8H,1-3H3
InChIKeyJFYBUXUZUQUHKJ-UHFFFAOYSA-N
XLogP-0.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 12615726) is dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC1N2C(C)=O.
What is the InChIKey of dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is JFYBUXUZUQUHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-6(14)13-7-4-5-8(13)10(12(16)18-3)9(7)11(15)17-2/h4-5,7-8H,1-3H3.
What are the key properties of dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 251.24 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 12615726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).