2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate

C10H13NO4 — CID 90898708

IUPAC2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)cc(C)c1O
InChIInChI=1S/C10H13NO4/c1-3-9(13)15-5-4-11-8(12)6-7(2)10(11)14/h3,6,12,14H,1,4-5H2,2H3
InChIKeyXVNCGBUOCYPFIM-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.94
Rot. Bonds4

About 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate

2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate (PubChem CID 90898708) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate
PubChem CID90898708
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)cc(C)c1O
InChIInChI=1S/C10H13NO4/c1-3-9(13)15-5-4-11-8(12)6-7(2)10(11)14/h3,6,12,14H,1,4-5H2,2H3
InChIKeyXVNCGBUOCYPFIM-UHFFFAOYSA-N
XLogP0.94
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl prop-2-enoate
CID 53780779
Tert-butyl 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 53877464
3-(2,5-Dihydroxypyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 53929637
2-(2,5-Dihydroxypyrrol-1-yl)ethyl prop-2-enoate
CID 53937039
2-(2,5-Dihydroxypyrrol-1-yl)ethyl 2-methylprop-2-enoate
CID 54059858
[2-(2,5-Dihydroxypyrrol-1-yl)ethanethioyl] acetate
CID 54077955
2-(2,5-Dihydroxypyrrol-1-yl)ethyl 3-oxobutanoate
CID 54243762
2-(2,5-Dihydroxypyrrol-1-yl)ethyl ethenyl carbonate
CID 54414784
(2,5-Dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate
CID 54442233
(Acetyloxydisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 54488044
1-(2,2-Diethoxyethyl)pyrrole-2,5-diol
CID 56616875

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate (CID 90898708) is 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate is C=CC(=O)OCCn1c(O)cc(C)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate?
The InChIKey is XVNCGBUOCYPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-9(13)15-5-4-11-8(12)6-7(2)10(11)14/h3,6,12,14H,1,4-5H2,2H3.
What are the key properties of 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate?
2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate is sourced from PubChem (CID 90898708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).