ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C9H13NO2 — CID 534131

IUPACethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCCOC(=O)N1C2C=CC1CC2
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)10-7-3-4-8(10)6-5-7/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNZMFTCSTRBGZOJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds1

About ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 534131) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID534131
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCCOC(=O)N1C2C=CC1CC2
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)10-7-3-4-8(10)6-5-7/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNZMFTCSTRBGZOJ-UHFFFAOYSA-N
XLogP1.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 534131) is ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is CCOC(=O)N1C2C=CC1CC2.
What is the InChIKey of ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is NZMFTCSTRBGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-12-9(11)10-7-3-4-8(10)6-5-7/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 534131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).