2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid

C9H11NO4 — CID 90856729

IUPAC2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C9H11NO4/c1-4-5(2)8(12)10(7(4)11)6(3)9(13)14/h11-12H,3H2,1-2H3,(H,13,14)
InChIKeySLAHOZHKSOMMNR-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.07
Rot. Bonds2

About 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid

2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid (PubChem CID 90856729) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid
PubChem CID90856729
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C9H11NO4/c1-4-5(2)8(12)10(7(4)11)6(3)9(13)14/h11-12H,3H2,1-2H3,(H,13,14)
InChIKeySLAHOZHKSOMMNR-UHFFFAOYSA-N
XLogP1.07
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
2-(2,5-Dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 53922320
2-(2,5-Dihydroxy-3-methylpyrrol-1-yl)propanoic acid
CID 90766877
2-(2,5-Dihydroxypyrrol-1-yl)prop-2-enoic acid
CID 90773699
Methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90775462
Tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
CID 90875209
[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
CID 91058886
Tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91096091
3-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid
CID 91240616

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid?
The IUPAC name of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid (CID 90856729) is 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid?
The canonical SMILES for 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid is C=C(C(=O)O)n1c(O)c(C)c(C)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid?
The InChIKey is SLAHOZHKSOMMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-5(2)8(12)10(7(4)11)6(3)9(13)14/h11-12H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid?
2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid has a molecular weight of 197.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 90856729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).