methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate

C8H11NO2 — CID 45090129

IUPACmethyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)N1C2CC=CCC21
InChIInChI=1S/C8H11NO2/c1-11-8(10)9-6-4-2-3-5-7(6)9/h2-3,6-7H,4-5H2,1H3
InChIKeyXIKKUZSZNLGOSW-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.16
Rot. Bonds

About methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate

methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate (PubChem CID 45090129) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
PubChem CID45090129
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)N1C2CC=CCC21
InChIInChI=1S/C8H11NO2/c1-11-8(10)9-6-4-2-3-5-7(6)9/h2-3,6-7H,4-5H2,1H3
InChIKeyXIKKUZSZNLGOSW-UHFFFAOYSA-N
XLogP1.16
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
The IUPAC name of methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate (CID 45090129) is methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate.
What is the SMILES notation for methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
The canonical SMILES for methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate is COC(=O)N1C2CC=CCC21.
What is the InChIKey of methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
The InChIKey is XIKKUZSZNLGOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)9-6-4-2-3-5-7(6)9/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate is sourced from PubChem (CID 45090129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).