1-hydroxy-3,4-dimethylpyrrole-2,5-diol

C6H9NO3 — CID 91413463

IUPAC1-hydroxy-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(O)c1O
InChIInChI=1S/C6H9NO3/c1-3-4(2)6(9)7(10)5(3)8/h8-10H,1-2H3
InChIKeyWXCSJXKSQWYTNP-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.75
Rot. Bonds

About 1-hydroxy-3,4-dimethylpyrrole-2,5-diol

1-hydroxy-3,4-dimethylpyrrole-2,5-diol (PubChem CID 91413463) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 1-hydroxy-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-hydroxy-3,4-dimethylpyrrole-2,5-diol
PubChem CID91413463
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name1-hydroxy-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(O)c1O
InChIInChI=1S/C6H9NO3/c1-3-4(2)6(9)7(10)5(3)8/h8-10H,1-2H3
InChIKeyWXCSJXKSQWYTNP-UHFFFAOYSA-N
XLogP0.75
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
3,4-Dimethyl-1-(trifluoromethyl)pyrrole-2,5-diol
CID 90883535
1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
CID 91287767
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate
CID 91561493
3-ethenyl-4-methyl-1H-pyrrole-2,5-diol
CID 91549041
1,5-Dihydroxy-3,4-dimethyl-2-hydrogen-pyrrole
CID 171393951
3,4-dimethyl-1H-pyrrole-2,5-diol
CID 53631232
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
1-Hydroxy-3-methylpyrrole-2,5-diol
CID 53771929
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
1-(Hydroxymethyl)-3,4-dimethylpyrrole-2,5-diol
CID 54194747
1,3,4-Trimethylpyrrole-2,5-diol
CID 54321733

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-hydroxy-3,4-dimethylpyrrole-2,5-diol (CID 91413463) is 1-hydroxy-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-hydroxy-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-hydroxy-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(O)c1O.
What is the InChIKey of 1-hydroxy-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is WXCSJXKSQWYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-4(2)6(9)7(10)5(3)8/h8-10H,1-2H3.
What are the key properties of 1-hydroxy-3,4-dimethylpyrrole-2,5-diol?
1-hydroxy-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 143.14 g/mol, XLogP of 0.75, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 91413463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).