methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C11H14BrNO2 — CID 71215345

IUPACmethyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2(C)C=CC1(C)N2C
InChIInChI=1S/C11H14BrNO2/c1-10-5-6-11(2,13(10)3)8(12)7(10)9(14)15-4/h5-6H,1-4H3
InChIKeyTUIWZJWYMGLXQS-UHFFFAOYSA-N
MW272.14 g/mol
LogP1.84
Rot. Bonds1

About methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 71215345) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID71215345
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2(C)C=CC1(C)N2C
InChIInChI=1S/C11H14BrNO2/c1-10-5-6-11(2,13(10)3)8(12)7(10)9(14)15-4/h5-6H,1-4H3
InChIKeyTUIWZJWYMGLXQS-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 71215345) is methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(Br)C2(C)C=CC1(C)N2C.
What is the InChIKey of methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is TUIWZJWYMGLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-10-5-6-11(2,13(10)3)8(12)7(10)9(14)15-4/h5-6H,1-4H3.
What are the key properties of methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 272.14 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 71215345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).