1-(2-methylpropyl)pyrrole-2,3,5-triol

C8H13NO3 — CID 54379815

IUPAC1-(2-methylpropyl)pyrrole-2,3,5-triol
SMILESCC(C)Cn1c(O)cc(O)c1O
InChIInChI=1S/C8H13NO3/c1-5(2)4-9-7(11)3-6(10)8(9)12/h3,5,10-12H,4H2,1-2H3
InChIKeyUZCXZXBGOJOMJU-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.26
Rot. Bonds2

About 1-(2-methylpropyl)pyrrole-2,3,5-triol

1-(2-methylpropyl)pyrrole-2,3,5-triol (PubChem CID 54379815) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(2-methylpropyl)pyrrole-2,3,5-triol.

Molecular Properties

Compound Name1-(2-methylpropyl)pyrrole-2,3,5-triol
PubChem CID54379815
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-(2-methylpropyl)pyrrole-2,3,5-triol
SMILESCC(C)Cn1c(O)cc(O)c1O
InChIInChI=1S/C8H13NO3/c1-5(2)4-9-7(11)3-6(10)8(9)12/h3,5,10-12H,4H2,1-2H3
InChIKeyUZCXZXBGOJOMJU-UHFFFAOYSA-N
XLogP1.26
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)pyrrole-2,3,5-triol?
The IUPAC name of 1-(2-methylpropyl)pyrrole-2,3,5-triol (CID 54379815) is 1-(2-methylpropyl)pyrrole-2,3,5-triol.
What is the SMILES notation for 1-(2-methylpropyl)pyrrole-2,3,5-triol?
The canonical SMILES for 1-(2-methylpropyl)pyrrole-2,3,5-triol is CC(C)Cn1c(O)cc(O)c1O.
What is the InChIKey of 1-(2-methylpropyl)pyrrole-2,3,5-triol?
The InChIKey is UZCXZXBGOJOMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)4-9-7(11)3-6(10)8(9)12/h3,5,10-12H,4H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)pyrrole-2,3,5-triol?
1-(2-methylpropyl)pyrrole-2,3,5-triol has a molecular weight of 171.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)pyrrole-2,3,5-triol is sourced from PubChem (CID 54379815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).