1-ethoxy-3-methylpyrrole-2,5-diol

C7H11NO3 — CID 91406812

IUPAC1-ethoxy-3-methylpyrrole-2,5-diol
SMILESCCOn1c(O)cc(C)c1O
InChIInChI=1S/C7H11NO3/c1-3-11-8-6(9)4-5(2)7(8)10/h4,9-10H,3H2,1-2H3
InChIKeyPCCSKSYYKYJJPB-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.66
Rot. Bonds2

About 1-ethoxy-3-methylpyrrole-2,5-diol

1-ethoxy-3-methylpyrrole-2,5-diol (PubChem CID 91406812) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-ethoxy-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-ethoxy-3-methylpyrrole-2,5-diol
PubChem CID91406812
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name1-ethoxy-3-methylpyrrole-2,5-diol
SMILESCCOn1c(O)cc(C)c1O
InChIInChI=1S/C7H11NO3/c1-3-11-8-6(9)4-5(2)7(8)10/h4,9-10H,3H2,1-2H3
InChIKeyPCCSKSYYKYJJPB-UHFFFAOYSA-N
XLogP0.66
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
3-(hydroxymethyl)-1H-pyrrole-2,5-diol
CID 54045776
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
(2,5-Dihydroxypyrrol-1-yl) formate
CID 54439148
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-ethoxy-3-methylpyrrole-2,5-diol (CID 91406812) is 1-ethoxy-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-ethoxy-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-ethoxy-3-methylpyrrole-2,5-diol is CCOn1c(O)cc(C)c1O.
What is the InChIKey of 1-ethoxy-3-methylpyrrole-2,5-diol?
The InChIKey is PCCSKSYYKYJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-11-8-6(9)4-5(2)7(8)10/h4,9-10H,3H2,1-2H3.
What are the key properties of 1-ethoxy-3-methylpyrrole-2,5-diol?
1-ethoxy-3-methylpyrrole-2,5-diol has a molecular weight of 157.17 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 91406812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).