1-(2,2-diethoxyethyl)pyrrole-2,5-diol

C10H17NO4 — CID 56616875

IUPAC1-(2,2-diethoxyethyl)pyrrole-2,5-diol
SMILESCCOC(Cn1c(O)ccc1O)OCC
InChIInChI=1S/C10H17NO4/c1-3-14-10(15-4-2)7-11-8(12)5-6-9(11)13/h5-6,10,12-13H,3-4,7H2,1-2H3
InChIKeyAMWDBVRVYAIGPX-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.30
Rot. Bonds6

About 1-(2,2-diethoxyethyl)pyrrole-2,5-diol

1-(2,2-diethoxyethyl)pyrrole-2,5-diol (PubChem CID 56616875) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)pyrrole-2,5-diol
PubChem CID56616875
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name1-(2,2-diethoxyethyl)pyrrole-2,5-diol
SMILESCCOC(Cn1c(O)ccc1O)OCC
InChIInChI=1S/C10H17NO4/c1-3-14-10(15-4-2)7-11-8(12)5-6-9(11)13/h5-6,10,12-13H,3-4,7H2,1-2H3
InChIKeyAMWDBVRVYAIGPX-UHFFFAOYSA-N
XLogP1.30
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Ethylpyrrole-2,5-diol
CID 54068298
1-Pentylpyrrole-2,5-diol
CID 54382624
3-(2,5-Dihydroxypyrrol-1-yl)propyl-ethyl-dimethylazanium
CID 53638599
1-Heptylpyrrole-2,5-diol
CID 53681999
1-(1-Methoxyethyl)pyrrole-2,5-diol
CID 53687252
1-Butan-2-ylpyrrole-2,5-diol
CID 53733042
1-(2-Triethoxysilylethyl)pyrrole-2,5-diol
CID 53750960
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl prop-2-enoate
CID 53780779
1-(1-Triethoxysilylethyl)pyrrole-2,5-diol
CID 53782129
1-[3-(Diethylamino)propyl]pyrrole-2,5-diol
CID 53794744
(2,5-Dihydroxypyrrol-1-yl)methyl formate
CID 53818440
1-Butylpyrrole-2,5-diol
CID 53823144

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)pyrrole-2,5-diol?
The IUPAC name of 1-(2,2-diethoxyethyl)pyrrole-2,5-diol (CID 56616875) is 1-(2,2-diethoxyethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(2,2-diethoxyethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(2,2-diethoxyethyl)pyrrole-2,5-diol is CCOC(Cn1c(O)ccc1O)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)pyrrole-2,5-diol?
The InChIKey is AMWDBVRVYAIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-14-10(15-4-2)7-11-8(12)5-6-9(11)13/h5-6,10,12-13H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethyl)pyrrole-2,5-diol?
1-(2,2-diethoxyethyl)pyrrole-2,5-diol has a molecular weight of 215.25 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)pyrrole-2,5-diol is sourced from PubChem (CID 56616875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).