3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide

C12H17NO2 — CID 177450057

IUPAC3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide
SMILESC/[N+]([O-])=C/CCOCC1=CC2C=CC1C2
InChIInChI=1S/C12H17NO2/c1-13(14)5-2-6-15-9-12-8-10-3-4-11(12)7-10/h3-5,8,10-11H,2,6-7,9H2,1H3/b13-5-
InChIKeyKWLWHZHHDVOTLN-ACAGNQJTSA-N
MW207.27 g/mol
LogP1.74
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide

3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide (PubChem CID 177450057) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide
PubChem CID177450057
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide
SMILESC/[N+]([O-])=C/CCOCC1=CC2C=CC1C2
InChIInChI=1S/C12H17NO2/c1-13(14)5-2-6-15-9-12-8-10-3-4-11(12)7-10/h3-5,8,10-11H,2,6-7,9H2,1H3/b13-5-
InChIKeyKWLWHZHHDVOTLN-ACAGNQJTSA-N
XLogP1.74
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide?
The IUPAC name of 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide (CID 177450057) is 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide is C/[N+]([O-])=C/CCOCC1=CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide?
The InChIKey is KWLWHZHHDVOTLN-ACAGNQJTSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13(14)5-2-6-15-9-12-8-10-3-4-11(12)7-10/h3-5,8,10-11H,2,6-7,9H2,1H3/b13-5-.
What are the key properties of 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide?
3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide has a molecular weight of 207.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide is sourced from PubChem (CID 177450057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).