3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine

C8H9ClN2O — CID 11446752

IUPAC3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine
SMILESClC1(OC2[C@@H]3C=C[C@H]2CC3)N=N1
InChIInChI=1S/C8H9ClN2O/c9-8(10-11-8)12-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2/t5-,6+,7?
InChIKeyAHGWYRVVMSTEDZ-MEKDEQNOSA-N
MW184.63 g/mol
LogP2.28
Rot. Bonds2

About 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine

3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine (PubChem CID 11446752) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine.

Molecular Properties

Compound Name3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine
PubChem CID11446752
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine
SMILESClC1(OC2[C@@H]3C=C[C@H]2CC3)N=N1
InChIInChI=1S/C8H9ClN2O/c9-8(10-11-8)12-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2/t5-,6+,7?
InChIKeyAHGWYRVVMSTEDZ-MEKDEQNOSA-N
XLogP2.28
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine?
The IUPAC name of 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine (CID 11446752) is 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine.
What is the SMILES notation for 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine?
The canonical SMILES for 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine is ClC1(OC2[C@@H]3C=C[C@H]2CC3)N=N1.
What is the InChIKey of 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine?
The InChIKey is AHGWYRVVMSTEDZ-MEKDEQNOSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-8(10-11-8)12-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2/t5-,6+,7?.
What are the key properties of 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine?
3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine has a molecular weight of 184.63 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4R)-7-bicyclo[2.2.1]hept-2-enyl]oxy]-3-chlorodiazirine is sourced from PubChem (CID 11446752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).