dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C10H13NO4 — CID 86270756

IUPACdimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(N2)C1C(=O)OC
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-5-3-4-6(11-5)8(7)10(13)15-2/h3-8,11H,1-2H3
InChIKeyKSNPPYWGGFQPRH-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.52
Rot. Bonds2

About dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 86270756) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID86270756
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namedimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(N2)C1C(=O)OC
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-5-3-4-6(11-5)8(7)10(13)15-2/h3-8,11H,1-2H3
InChIKeyKSNPPYWGGFQPRH-UHFFFAOYSA-N
XLogP-0.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
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-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 86270756) is dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(N2)C1C(=O)OC.
What is the InChIKey of dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is KSNPPYWGGFQPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-9(12)7-5-3-4-6(11-5)8(7)10(13)15-2/h3-8,11H,1-2H3.
What are the key properties of dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 211.22 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 86270756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).