methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate

C9H11N3O2 — CID 59954426

IUPACmethyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@H]2C(N=[N+]=[N-])C1
InChIInChI=1S/C9H11N3O2/c1-14-9(13)6-2-5-3-7(5)8(4-6)11-12-10/h2,5,7-8H,3-4H2,1H3/t5-,7+,8?/m1/s1
InChIKeyCMUPDTGNEANQLW-RARYBDLZSA-N
MW193.21 g/mol
LogP1.80
Rot. Bonds2

About methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 59954426) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID59954426
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Namemethyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@H]2C(N=[N+]=[N-])C1
InChIInChI=1S/C9H11N3O2/c1-14-9(13)6-2-5-3-7(5)8(4-6)11-12-10/h2,5,7-8H,3-4H2,1H3/t5-,7+,8?/m1/s1
InChIKeyCMUPDTGNEANQLW-RARYBDLZSA-N
XLogP1.80
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 59954426) is methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@@H]2C[C@@H]2C(N=[N+]=[N-])C1.
What is the InChIKey of methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is CMUPDTGNEANQLW-RARYBDLZSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-14-9(13)6-2-5-3-7(5)8(4-6)11-12-10/h2,5,7-8H,3-4H2,1H3/t5-,7+,8?/m1/s1.
What are the key properties of methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 193.21 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 59954426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).