(2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C8H12ClNO2 — CID 10965289

IUPAC(2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1[C@H](Cl)C[C@H]2[C@H](O)CCCN12
InChIInChI=1S/C8H12ClNO2/c9-5-4-6-7(11)2-1-3-10(6)8(5)12/h5-7,11H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyNNLGZQINYMKCLL-DSYKOEDSSA-N
MW189.64 g/mol
LogP0.35
Rot. Bonds

About (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 10965289) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID10965289
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name(2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1[C@H](Cl)C[C@H]2[C@H](O)CCCN12
InChIInChI=1S/C8H12ClNO2/c9-5-4-6-7(11)2-1-3-10(6)8(5)12/h5-7,11H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyNNLGZQINYMKCLL-DSYKOEDSSA-N
XLogP0.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate
CID 11009906
(8S,8aR)-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10953750
[(2S,8R,8aS)-2-chloro-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] nitrate
CID 10998955
8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 85344427
2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 85348787
(8R,8aR)-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101577499
(6R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 102250859

Frequently Asked Questions

What is the IUPAC name of (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 10965289) is (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1[C@H](Cl)C[C@H]2[C@H](O)CCCN12.
What is the InChIKey of (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is NNLGZQINYMKCLL-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12ClNO2/c9-5-4-6-7(11)2-1-3-10(6)8(5)12/h5-7,11H,1-4H2/t5-,6+,7-/m1/s1.
What are the key properties of (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 189.64 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,8aS)-2-chloro-8-hydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 10965289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).