[(1R,2R)-2-azidocyclohexyl] carbonochloridate

C7H10ClN3O2 — CID 91623762

IUPAC[(1R,2R)-2-azidocyclohexyl] carbonochloridate
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@H]1OC(=O)Cl
InChIInChI=1S/C7H10ClN3O2/c8-7(12)13-6-4-2-1-3-5(6)10-11-9/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyFVACQVOFULFESB-PHDIDXHHSA-N
MW203.63 g/mol
LogP2.98
Rot. Bonds2

About [(1R,2R)-2-azidocyclohexyl] carbonochloridate

[(1R,2R)-2-azidocyclohexyl] carbonochloridate (PubChem CID 91623762) has the molecular formula C7H10ClN3O2 and a molecular weight of 203.63 g/mol. Its IUPAC name is [(1R,2R)-2-azidocyclohexyl] carbonochloridate.

Molecular Properties

Compound Name[(1R,2R)-2-azidocyclohexyl] carbonochloridate
PubChem CID91623762
Molecular FormulaC7H10ClN3O2
Molecular Weight203.63 g/mol
Exact Mass203.05
IUPAC Name[(1R,2R)-2-azidocyclohexyl] carbonochloridate
SMILES[N-]=[N+]=N[C@@H]1CCCC[C@H]1OC(=O)Cl
InChIInChI=1S/C7H10ClN3O2/c8-7(12)13-6-4-2-1-3-5(6)10-11-9/h5-6H,1-4H2/t5-,6-/m1/s1
InChIKeyFVACQVOFULFESB-PHDIDXHHSA-N
XLogP2.98
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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 [(1R,2R)-2-azidocyclohexyl] carbonochloridate?
The IUPAC name of [(1R,2R)-2-azidocyclohexyl] carbonochloridate (CID 91623762) is [(1R,2R)-2-azidocyclohexyl] carbonochloridate.
What is the SMILES notation for [(1R,2R)-2-azidocyclohexyl] carbonochloridate?
The canonical SMILES for [(1R,2R)-2-azidocyclohexyl] carbonochloridate is [N-]=[N+]=N[C@@H]1CCCC[C@H]1OC(=O)Cl.
What is the InChIKey of [(1R,2R)-2-azidocyclohexyl] carbonochloridate?
The InChIKey is FVACQVOFULFESB-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H10ClN3O2/c8-7(12)13-6-4-2-1-3-5(6)10-11-9/h5-6H,1-4H2/t5-,6-/m1/s1.
What are the key properties of [(1R,2R)-2-azidocyclohexyl] carbonochloridate?
[(1R,2R)-2-azidocyclohexyl] carbonochloridate has a molecular weight of 203.63 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-azidocyclohexyl] carbonochloridate is sourced from PubChem (CID 91623762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).