1-propan-2-ylpyrrole-2,3,5-triol

C7H11NO3 — CID 54329700

IUPAC1-propan-2-ylpyrrole-2,3,5-triol
SMILESCC(C)n1c(O)cc(O)c1O
InChIInChI=1S/C7H11NO3/c1-4(2)8-6(10)3-5(9)7(8)11/h3-4,9-11H,1-2H3
InChIKeySXLTWAMNHCEEHI-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.19
Rot. Bonds1

About 1-propan-2-ylpyrrole-2,3,5-triol

1-propan-2-ylpyrrole-2,3,5-triol (PubChem CID 54329700) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-propan-2-ylpyrrole-2,3,5-triol.

Molecular Properties

Compound Name1-propan-2-ylpyrrole-2,3,5-triol
PubChem CID54329700
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name1-propan-2-ylpyrrole-2,3,5-triol
SMILESCC(C)n1c(O)cc(O)c1O
InChIInChI=1S/C7H11NO3/c1-4(2)8-6(10)3-5(9)7(8)11/h3-4,9-11H,1-2H3
InChIKeySXLTWAMNHCEEHI-UHFFFAOYSA-N
XLogP1.19
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpyrrole-2,3,5-triol?
The IUPAC name of 1-propan-2-ylpyrrole-2,3,5-triol (CID 54329700) is 1-propan-2-ylpyrrole-2,3,5-triol.
What is the SMILES notation for 1-propan-2-ylpyrrole-2,3,5-triol?
The canonical SMILES for 1-propan-2-ylpyrrole-2,3,5-triol is CC(C)n1c(O)cc(O)c1O.
What is the InChIKey of 1-propan-2-ylpyrrole-2,3,5-triol?
The InChIKey is SXLTWAMNHCEEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4(2)8-6(10)3-5(9)7(8)11/h3-4,9-11H,1-2H3.
What are the key properties of 1-propan-2-ylpyrrole-2,3,5-triol?
1-propan-2-ylpyrrole-2,3,5-triol has a molecular weight of 157.17 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyrrole-2,3,5-triol is sourced from PubChem (CID 54329700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).