1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol

C12H21NO2 — CID 90857978

IUPAC1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol
SMILESCC(C)(C)CC(C)(C)n1c(O)ccc1O
InChIInChI=1S/C12H21NO2/c1-11(2,3)8-12(4,5)13-9(14)6-7-10(13)15/h6-7,14-15H,8H2,1-5H3
InChIKeyXYYZVIMLEMZZGH-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.07
Rot. Bonds2

About 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol

1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol (PubChem CID 90857978) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol
PubChem CID90857978
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol
SMILESCC(C)(C)CC(C)(C)n1c(O)ccc1O
InChIInChI=1S/C12H21NO2/c1-11(2,3)8-12(4,5)13-9(14)6-7-10(13)15/h6-7,14-15H,8H2,1-5H3
InChIKeyXYYZVIMLEMZZGH-UHFFFAOYSA-N
XLogP3.07
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Ethylpyrrole-2,5-diol
CID 54068298
1-Pentylpyrrole-2,5-diol
CID 54382624
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-Fluoropyrrole-2,5-diol
CID 53873098
1-(Trifluoromethyl)pyrrole-2,5-diol
CID 90906417
1-Bromopyrrole-2,5-diol
CID 53947836
3-ethenyl-1-(114C)ethylpyrrole-2,5-diol
CID 90781057

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol (CID 90857978) is 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol is CC(C)(C)CC(C)(C)n1c(O)ccc1O.
What is the InChIKey of 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol?
The InChIKey is XYYZVIMLEMZZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-11(2,3)8-12(4,5)13-9(14)6-7-10(13)15/h6-7,14-15H,8H2,1-5H3.
What are the key properties of 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol?
1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol has a molecular weight of 211.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-diol is sourced from PubChem (CID 90857978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).