[(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate

C8H10ClN3O2 — CID 139242886

IUPAC[(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(Cl)[C@@H](N=[N+]=[N-])CC1
InChIInChI=1S/C8H10ClN3O2/c1-5(13)14-6-2-3-8(11-12-10)7(9)4-6/h4,6,8H,2-3H2,1H3/t6-,8-/m0/s1
InChIKeyKJXDLXQPUUQSJK-XPUUQOCRSA-N
MW215.64 g/mol
LogP2.51
Rot. Bonds2

About [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate

[(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate (PubChem CID 139242886) has the molecular formula C8H10ClN3O2 and a molecular weight of 215.64 g/mol. Its IUPAC name is [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
PubChem CID139242886
Molecular FormulaC8H10ClN3O2
Molecular Weight215.64 g/mol
Exact Mass215.05
IUPAC Name[(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(Cl)[C@@H](N=[N+]=[N-])CC1
InChIInChI=1S/C8H10ClN3O2/c1-5(13)14-6-2-3-8(11-12-10)7(9)4-6/h4,6,8H,2-3H2,1H3/t6-,8-/m0/s1
InChIKeyKJXDLXQPUUQSJK-XPUUQOCRSA-N
XLogP2.51
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.51
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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Related Compounds

(1R,2S)-4-Azido-3-chlorocyclohex-2-enyl acetate
CID 139242878
[(1R,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
CID 139242887
[(1S,2R)-2-azido-3-chlorocyclohex-3-en-1-yl] acetate
CID 139242888
[(1R,2R)-2-azido-3-chlorocyclohex-3-en-1-yl] acetate
CID 139242892
[(1S,4R)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate
CID 139242895
[(1S,2S)-2-azido-3-chlorocyclohex-3-en-1-yl] acetate
CID 139242896
trans-1-Acetoxy-4-azido-2-cyclohexene
CID 86590309
(4-Azidocyclohex-2-en-1-yl) acetate
CID 91442346
[(1R,4R)-4-azidocyclohex-2-en-1-yl] acetate
CID 123765836

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate (CID 139242886) is [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C(Cl)[C@@H](N=[N+]=[N-])CC1.
What is the InChIKey of [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate?
The InChIKey is KJXDLXQPUUQSJK-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H10ClN3O2/c1-5(13)14-6-2-3-8(11-12-10)7(9)4-6/h4,6,8H,2-3H2,1H3/t6-,8-/m0/s1.
What are the key properties of [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate?
[(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate has a molecular weight of 215.64 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-azido-3-chlorocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 139242886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).