[(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate

C8H11N3O2 — CID 86590309

IUPAC[(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](N=[N+]=[N-])CC1
InChIInChI=1S/C8H11N3O2/c1-6(12)13-8-4-2-7(3-5-8)10-11-9/h2,4,7-8H,3,5H2,1H3/t7-,8-/m1/s1
InChIKeyNYEKKGWNQMUDIP-HTQZYQBOSA-N
MW181.19 g/mol
LogP1.95
Rot. Bonds2

About [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate

[(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate (PubChem CID 86590309) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate
PubChem CID86590309
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name[(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](N=[N+]=[N-])CC1
InChIInChI=1S/C8H11N3O2/c1-6(12)13-8-4-2-7(3-5-8)10-11-9/h2,4,7-8H,3,5H2,1H3/t7-,8-/m1/s1
InChIKeyNYEKKGWNQMUDIP-HTQZYQBOSA-N
XLogP1.95
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 ≤ 51.95
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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Related Compounds

[1-(Methyldiazenyl)cyclohex-2-en-1-yl] acetate
CID 134984489
(1R,2S)-4-Azido-3-chlorocyclohex-2-enyl acetate
CID 139242878
[(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
CID 139242886
[(1R,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
CID 139242887
[(1S,4R)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
CID 139242895
[(1S,4R)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 639483
[(1R,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 22298161
(4-Azidocyclohex-2-en-1-yl) acetate
CID 91442346
[(1R,4R)-4-azidocyclohex-2-en-1-yl] acetate
CID 123765836
[(1R,4R)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 10656138
[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 10680016
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate (CID 86590309) is [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](N=[N+]=[N-])CC1.
What is the InChIKey of [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate?
The InChIKey is NYEKKGWNQMUDIP-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-6(12)13-8-4-2-7(3-5-8)10-11-9/h2,4,7-8H,3,5H2,1H3/t7-,8-/m1/s1.
What are the key properties of [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate?
[(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate has a molecular weight of 181.19 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-azidocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 86590309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).