[(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate

C8H11ClN2O4 — CID 11009906

IUPAC[(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate
SMILESO=C1[C@H](Cl)C[C@H]2[C@H](O[N+](=O)[O-])CCCN12
InChIInChI=1S/C8H11ClN2O4/c9-5-4-6-7(15-11(13)14)2-1-3-10(6)8(5)12/h5-7H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyAXVNSKKDNUTNTM-DSYKOEDSSA-N
MW234.64 g/mol
LogP0.57
Rot. Bonds2

About [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate

[(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate (PubChem CID 11009906) has the molecular formula C8H11ClN2O4 and a molecular weight of 234.64 g/mol. Its IUPAC name is [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate.

Molecular Properties

Compound Name[(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate
PubChem CID11009906
Molecular FormulaC8H11ClN2O4
Molecular Weight234.64 g/mol
Exact Mass234.04
IUPAC Name[(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate
SMILESO=C1[C@H](Cl)C[C@H]2[C@H](O[N+](=O)[O-])CCCN12
InChIInChI=1S/C8H11ClN2O4/c9-5-4-6-7(15-11(13)14)2-1-3-10(6)8(5)12/h5-7H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyAXVNSKKDNUTNTM-DSYKOEDSSA-N
XLogP0.57
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10965289
[(2S,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate
CID 10998955
2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 85348787

Frequently Asked Questions

What is the IUPAC name of [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate?
The IUPAC name of [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate (CID 11009906) is [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate.
What is the SMILES notation for [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate?
The canonical SMILES for [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate is O=C1[C@H](Cl)C[C@H]2[C@H](O[N+](=O)[O-])CCCN12.
What is the InChIKey of [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate?
The InChIKey is AXVNSKKDNUTNTM-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H11ClN2O4/c9-5-4-6-7(15-11(13)14)2-1-3-10(6)8(5)12/h5-7H,1-4H2/t5-,6+,7-/m1/s1.
What are the key properties of [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate?
[(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate has a molecular weight of 234.64 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate is sourced from PubChem (CID 11009906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).