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

C12H21NO2 — CID 91319986

IUPAC1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol
SMILESCCC(C)CC(C)(C)n1c(O)ccc1O
InChIInChI=1S/C12H21NO2/c1-5-9(2)8-12(3,4)13-10(14)6-7-11(13)15/h6-7,9,14-15H,5,8H2,1-4H3
InChIKeyDYRONNILHAAXJP-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.07
Rot. Bonds4

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

1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol (PubChem CID 91319986) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol
PubChem CID91319986
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol
SMILESCCC(C)CC(C)(C)n1c(O)ccc1O
InChIInChI=1S/C12H21NO2/c1-5-9(2)8-12(3,4)13-10(14)6-7-11(13)15/h6-7,9,14-15H,5,8H2,1-4H3
InChIKeyDYRONNILHAAXJP-UHFFFAOYSA-N
XLogP3.07
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-dimethylhexan-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-Ethylpyrrole-2,5-diol
CID 54068298
1-Pentylpyrrole-2,5-diol
CID 54382624
1-(Piperidin-4-ylmethyl)pyrrole-2,5-diol
CID 53633036
3-(2,5-Dihydroxypyrrol-1-yl)propyl-ethyl-dimethylazanium
CID 53638599
1-(3,7-Dimethylocta-2,6-dienyl)pyrrole-2,5-diol
CID 53671195
1,3-Dimethylpyrrole-2,5-diol
CID 53675327
1-Heptylpyrrole-2,5-diol
CID 53681999
1-Octadecylpyrrole-2,5-diol
CID 53699736
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629
1-Butan-2-ylpyrrole-2,5-diol
CID 53733042
1-[3-(Diethylamino)propyl]pyrrole-2,5-diol
CID 53794744

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol?
The IUPAC name of 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol (CID 91319986) is 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol is CCC(C)CC(C)(C)n1c(O)ccc1O.
What is the InChIKey of 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol?
The InChIKey is DYRONNILHAAXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-9(2)8-12(3,4)13-10(14)6-7-11(13)15/h6-7,9,14-15H,5,8H2,1-4H3.
What are the key properties of 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol?
1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol has a molecular weight of 211.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylhexan-2-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91319986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).