1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine

C8H13BrN2O — CID 123701315

IUPAC1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine
SMILESCONC(Br)=C1CN2CCC1C2
InChIInChI=1S/C8H13BrN2O/c1-12-10-8(9)7-5-11-3-2-6(7)4-11/h6,10H,2-5H2,1H3
InChIKeyPAEOFXKUHGLDDP-UHFFFAOYSA-N
MW233.11 g/mol
LogP1.08
Rot. Bonds2

About 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine

1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine (PubChem CID 123701315) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine
PubChem CID123701315
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine
SMILESCONC(Br)=C1CN2CCC1C2
InChIInChI=1S/C8H13BrN2O/c1-12-10-8(9)7-5-11-3-2-6(7)4-11/h6,10H,2-5H2,1H3
InChIKeyPAEOFXKUHGLDDP-UHFFFAOYSA-N
XLogP1.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine?
The IUPAC name of 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine (CID 123701315) is 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine.
What is the SMILES notation for 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine?
The canonical SMILES for 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine is CONC(Br)=C1CN2CCC1C2.
What is the InChIKey of 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine?
The InChIKey is PAEOFXKUHGLDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-12-10-8(9)7-5-11-3-2-6(7)4-11/h6,10H,2-5H2,1H3.
What are the key properties of 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine?
1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine has a molecular weight of 233.11 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.1]heptan-3-ylidene)-1-bromo-N-methoxymethanamine is sourced from PubChem (CID 123701315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).