1-ethylpyrrole-2,5-diol

C6H9NO2 — CID 54068298

IUPAC1-ethylpyrrole-2,5-diol
SMILESCCn1c(O)ccc1O
InChIInChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3
InChIKeySJRDEJISAPSNAY-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.92
Rot. Bonds1

About 1-ethylpyrrole-2,5-diol

1-ethylpyrrole-2,5-diol (PubChem CID 54068298) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-ethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-ethylpyrrole-2,5-diol
PubChem CID54068298
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-ethylpyrrole-2,5-diol
SMILESCCn1c(O)ccc1O
InChIInChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3
InChIKeySJRDEJISAPSNAY-UHFFFAOYSA-N
XLogP0.92
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-pyrrole-2,5-diol
CID 53710320
1-Methyl-2,5-bis[(trimethylsilyl)oxy]-1H-pyrrole
CID 13310355
1-Methyl-1H-pyrrol-2-ol
CID 13795008
Dioxypyrrole
CID 21225236
1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
N-acetyl-2-hydroxypyrrole
CID 53746513
1-Iodopyrrole-2,5-diol
CID 53748320

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrole-2,5-diol?
The IUPAC name of 1-ethylpyrrole-2,5-diol (CID 54068298) is 1-ethylpyrrole-2,5-diol.
What is the SMILES notation for 1-ethylpyrrole-2,5-diol?
The canonical SMILES for 1-ethylpyrrole-2,5-diol is CCn1c(O)ccc1O.
What is the InChIKey of 1-ethylpyrrole-2,5-diol?
The InChIKey is SJRDEJISAPSNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3.
What are the key properties of 1-ethylpyrrole-2,5-diol?
1-ethylpyrrole-2,5-diol has a molecular weight of 127.14 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrole-2,5-diol is sourced from PubChem (CID 54068298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).