methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate

C8H11N3O2 — CID 11961833

IUPACmethyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)6-3-2-4-7(5-6)10-11-9/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1
InChIKeyMXRQELUHZUPJBB-NKWVEPMBSA-N
MW181.19 g/mol
LogP1.80
Rot. Bonds2

About methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate

methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate (PubChem CID 11961833) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate
PubChem CID11961833
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namemethyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)6-3-2-4-7(5-6)10-11-9/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1
InChIKeyMXRQELUHZUPJBB-NKWVEPMBSA-N
XLogP1.80
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
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': 'isolated_alkene', '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,5S)-5-azidocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate (CID 11961833) is methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate?
The InChIKey is MXRQELUHZUPJBB-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-13-8(12)6-3-2-4-7(5-6)10-11-9/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate?
methyl (1S,5S)-5-azidocyclohex-3-ene-1-carboxylate has a molecular weight of 181.19 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,5S)-5-azidocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11961833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).