3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol

C9H13NO2 — CID 54280382

IUPAC3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol
SMILESC=Cc1c(CC)c(O)n(C)c1O
InChIInChI=1S/C9H13NO2/c1-4-6-7(5-2)9(12)10(3)8(6)11/h4,11-12H,1,5H2,2-3H3
InChIKeyIEPWRSOEADRTER-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.64
Rot. Bonds2

About 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol

3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol (PubChem CID 54280382) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol
PubChem CID54280382
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol
SMILESC=Cc1c(CC)c(O)n(C)c1O
InChIInChI=1S/C9H13NO2/c1-4-6-7(5-2)9(12)10(3)8(6)11/h4,11-12H,1,5H2,2-3H3
InChIKeyIEPWRSOEADRTER-UHFFFAOYSA-N
XLogP1.64
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,7-dihydro-2H-isoindole-1,3-diol
CID 53631027
2-(Trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
CID 54508359
3-ethenyl-4-ethyl-1H-pyrrole-2,5-diol
CID 54515667
3-(3-Hydroxyprop-1-enyl)-1,4-dimethylpyrrole-2,5-diol
CID 123657621
2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
3-ethyl-4-methyl-1H-pyrrole-2,5-diol
CID 53656599
3,4-diethyl-1H-pyrrole-2,5-diol
CID 53684610
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
3,6-Dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53702734
2-(Trichloromethyl)-4,7-dihydroisoindole-1,3-diol
CID 53711085
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol?
The IUPAC name of 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol (CID 54280382) is 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol.
What is the SMILES notation for 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol?
The canonical SMILES for 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol is C=Cc1c(CC)c(O)n(C)c1O.
What is the InChIKey of 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol?
The InChIKey is IEPWRSOEADRTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-7(5-2)9(12)10(3)8(6)11/h4,11-12H,1,5H2,2-3H3.
What are the key properties of 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol?
3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol has a molecular weight of 167.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-ethyl-1-methylpyrrole-2,5-diol is sourced from PubChem (CID 54280382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).