3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol

C9H13NO2 — CID 54294339

IUPAC3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol
SMILESCC=CCc1c(O)[nH]c(O)c1C
InChIInChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-4,10-12H,5H2,1-2H3
InChIKeyRZSZCAYFNDRDOK-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.85
Rot. Bonds2

About 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol

3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol (PubChem CID 54294339) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol
PubChem CID54294339
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol
SMILESCC=CCc1c(O)[nH]c(O)c1C
InChIInChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-4,10-12H,5H2,1-2H3
InChIKeyRZSZCAYFNDRDOK-UHFFFAOYSA-N
XLogP1.85
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol?
The IUPAC name of 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol (CID 54294339) is 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol is CC=CCc1c(O)[nH]c(O)c1C.
What is the InChIKey of 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol?
The InChIKey is RZSZCAYFNDRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-4,10-12H,5H2,1-2H3.
What are the key properties of 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol?
3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol has a molecular weight of 167.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-4-methyl-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54294339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).