1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C9H15NO2 — CID 69405570

IUPAC1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCCC2C(CO)CCN12
InChIInChI=1S/C9H15NO2/c11-6-7-4-5-10-8(7)2-1-3-9(10)12/h7-8,11H,1-6H2
InChIKeyHYGPVVJNBXKLRO-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.38
Rot. Bonds1

About 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 69405570) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID69405570
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CCCC2C(CO)CCN12
InChIInChI=1S/C9H15NO2/c11-6-7-4-5-10-8(7)2-1-3-9(10)12/h7-8,11H,1-6H2
InChIKeyHYGPVVJNBXKLRO-UHFFFAOYSA-N
XLogP0.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 69405570) is 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CCCC2C(CO)CCN12.
What is the InChIKey of 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is HYGPVVJNBXKLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c11-6-7-4-5-10-8(7)2-1-3-9(10)12/h7-8,11H,1-6H2.
What are the key properties of 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 169.22 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 69405570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).