1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol

C14H17NO4 — CID 90945782

IUPAC1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
SMILESCC(C)Cc1c(-c2ccc(O)cc2)c(O)n(O)c1O
InChIInChI=1S/C14H17NO4/c1-8(2)7-11-12(14(18)15(19)13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16-19H,7H2,1-2H3
InChIKeyNPJZOXGVGGNWNI-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.71
Rot. Bonds3

About 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol

1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol (PubChem CID 90945782) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
PubChem CID90945782
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol
SMILESCC(C)Cc1c(-c2ccc(O)cc2)c(O)n(O)c1O
InChIInChI=1S/C14H17NO4/c1-8(2)7-11-12(14(18)15(19)13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16-19H,7H2,1-2H3
InChIKeyNPJZOXGVGGNWNI-UHFFFAOYSA-N
XLogP2.71
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
The IUPAC name of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol (CID 90945782) is 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
The canonical SMILES for 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol is CC(C)Cc1c(-c2ccc(O)cc2)c(O)n(O)c1O.
What is the InChIKey of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
The InChIKey is NPJZOXGVGGNWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8(2)7-11-12(14(18)15(19)13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16-19H,7H2,1-2H3.
What are the key properties of 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol?
1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol has a molecular weight of 263.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-diol is sourced from PubChem (CID 90945782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).