(4-azido-3-chlorocyclohex-2-en-1-yl) acetate

C8H10ClN3O2 — CID 139242878

IUPAC(4-azido-3-chlorocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(Cl)C(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
InChIKeyKJXDLXQPUUQSJK-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.51
Rot. Bonds2

About (4-azido-3-chlorocyclohex-2-en-1-yl) acetate

(4-azido-3-chlorocyclohex-2-en-1-yl) acetate (PubChem CID 139242878) has the molecular formula C8H10ClN3O2 and a molecular weight of 215.64 g/mol. Its IUPAC name is (4-azido-3-chlorocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-azido-3-chlorocyclohex-2-en-1-yl) acetate
PubChem CID139242878
Molecular FormulaC8H10ClN3O2
Molecular Weight215.64 g/mol
Exact Mass215.05
IUPAC Name(4-azido-3-chlorocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(Cl)C(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
InChIKeyKJXDLXQPUUQSJK-UHFFFAOYSA-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

[(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,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 (4-azido-3-chlorocyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-azido-3-chlorocyclohex-2-en-1-yl) acetate (CID 139242878) is (4-azido-3-chlorocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-azido-3-chlorocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-azido-3-chlorocyclohex-2-en-1-yl) acetate is CC(=O)OC1C=C(Cl)C(N=[N+]=[N-])CC1.
What is the InChIKey of (4-azido-3-chlorocyclohex-2-en-1-yl) acetate?
The InChIKey is KJXDLXQPUUQSJK-UHFFFAOYSA-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.
What are the key properties of (4-azido-3-chlorocyclohex-2-en-1-yl) acetate?
(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 (4-azido-3-chlorocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 139242878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).