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

C11H15NO4 — CID 141497972

IUPACdimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(N2)C1(C)C(=O)OC
InChIInChI=1S/C11H15NO4/c1-11(10(14)16-3)7-5-4-6(12-7)8(11)9(13)15-2/h4-8,12H,1-3H3
InChIKeyDNNZFOBHELEIAE-UHFFFAOYSA-N
MW225.24 g/mol
LogP-0.13
Rot. Bonds2

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

dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497972) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497972
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namedimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(N2)C1(C)C(=O)OC
InChIInChI=1S/C11H15NO4/c1-11(10(14)16-3)7-5-4-6(12-7)8(11)9(13)15-2/h4-8,12H,1-3H3
InChIKeyDNNZFOBHELEIAE-UHFFFAOYSA-N
XLogP-0.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270756
Dimethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270759
Methyl 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylate
CID 141000664
methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate
CID 141000671
Dimethyl 1-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497969
Dimethyl 5-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497971
Dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497973
Dimethyl 2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497974
Dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497975
Dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497976
Dimethyl 1,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497980
Dimethyl 1-chloro-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497981

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497972) is dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(N2)C1(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is DNNZFOBHELEIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(10(14)16-3)7-5-4-6(12-7)8(11)9(13)15-2/h4-8,12H,1-3H3.
What are the key properties of dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 225.24 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).