methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H15NO2 — CID 21188414

IUPACmethyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C)C=CC1(C)N2
InChIInChI=1S/C10H15NO2/c1-9-4-5-10(2,11-9)7(6-9)8(12)13-3/h4-5,7,11H,6H2,1-3H3
InChIKeyJIIWRPJVATXWBV-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.86
Rot. Bonds1

About methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21188414) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21188414
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C)C=CC1(C)N2
InChIInChI=1S/C10H15NO2/c1-9-4-5-10(2,11-9)7(6-9)8(12)13-3/h4-5,7,11H,6H2,1-3H3
InChIKeyJIIWRPJVATXWBV-UHFFFAOYSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21188414) is methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1CC2(C)C=CC1(C)N2.
What is the InChIKey of methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JIIWRPJVATXWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-9-4-5-10(2,11-9)7(6-9)8(12)13-3/h4-5,7,11H,6H2,1-3H3.
What are the key properties of methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21188414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).