1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol

C8H14N2O3 — CID 91557440

IUPAC1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol
SMILESOCCNCCn1c(O)ccc1O
InChIInChI=1S/C8H14N2O3/c11-6-4-9-3-5-10-7(12)1-2-8(10)13/h1-2,9,11-13H,3-6H2
InChIKeyFKJODKPTPSOPAY-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.52
Rot. Bonds5

About 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol

1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol (PubChem CID 91557440) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol
PubChem CID91557440
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol
SMILESOCCNCCn1c(O)ccc1O
InChIInChI=1S/C8H14N2O3/c11-6-4-9-3-5-10-7(12)1-2-8(10)13/h1-2,9,11-13H,3-6H2
InChIKeyFKJODKPTPSOPAY-UHFFFAOYSA-N
XLogP-0.52
TPSA77.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
1-Pentylpyrrole-2,5-diol
CID 54382624
1-[2-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]ethyl]pyrrole-2,5-diol
CID 123225679
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482
1-(Piperidin-4-ylmethyl)pyrrole-2,5-diol
CID 53633036
1-[3-(2,5-Dihydroxypyrrol-1-yl)-2-hydroxypropyl]pyrrole-2,5-diol
CID 53634166
3-(2,5-Dihydroxypyrrol-1-yl)propyl-ethyl-dimethylazanium
CID 53638599
1-(1-Methoxyethyl)pyrrole-2,5-diol
CID 53687252
3-Methyl-1-[2-(methylamino)ethyl]pyrrole-2,5-diol
CID 53700085
1-Butan-2-ylpyrrole-2,5-diol
CID 53733042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol?
The IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol (CID 91557440) is 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol is OCCNCCn1c(O)ccc1O.
What is the InChIKey of 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol?
The InChIKey is FKJODKPTPSOPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c11-6-4-9-3-5-10-7(12)1-2-8(10)13/h1-2,9,11-13H,3-6H2.
What are the key properties of 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol?
1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol has a molecular weight of 186.21 g/mol, XLogP of -0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethylamino)ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 91557440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).