1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C13H15ClN2O2 — CID 114238930

IUPAC1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC(Nc2ccc(O)c(Cl)c2)C2CCCN12
InChIInChI=1S/C13H15ClN2O2/c14-9-6-8(3-4-12(9)17)15-10-7-13(18)16-5-1-2-11(10)16/h3-4,6,10-11,15,17H,1-2,5,7H2
InChIKeyRXUOYLJJRYRKCO-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.22
Rot. Bonds2

About 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 114238930) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID114238930
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC(Nc2ccc(O)c(Cl)c2)C2CCCN12
InChIInChI=1S/C13H15ClN2O2/c14-9-6-8(3-4-12(9)17)15-10-7-13(18)16-5-1-2-11(10)16/h3-4,6,10-11,15,17H,1-2,5,7H2
InChIKeyRXUOYLJJRYRKCO-UHFFFAOYSA-N
XLogP2.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 114238930) is 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1CC(Nc2ccc(O)c(Cl)c2)C2CCCN12.
What is the InChIKey of 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is RXUOYLJJRYRKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c14-9-6-8(3-4-12(9)17)15-10-7-13(18)16-5-1-2-11(10)16/h3-4,6,10-11,15,17H,1-2,5,7H2.
What are the key properties of 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 266.73 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyanilino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 114238930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).