2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol

C6H11NO3 — CID 156837471

IUPAC2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol
SMILESCC1=CNC(CO)C1(O)O
InChIInChI=1S/C6H11NO3/c1-4-2-7-5(3-8)6(4,9)10/h2,5,7-10H,3H2,1H3
InChIKeyCNHYQLHJDIQGAV-UHFFFAOYSA-N
MW145.16 g/mol
LogP-1.46
Rot. Bonds1

About 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol

2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol (PubChem CID 156837471) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol
PubChem CID156837471
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol
SMILESCC1=CNC(CO)C1(O)O
InChIInChI=1S/C6H11NO3/c1-4-2-7-5(3-8)6(4,9)10/h2,5,7-10H,3H2,1H3
InChIKeyCNHYQLHJDIQGAV-UHFFFAOYSA-N
XLogP-1.46
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol?
The IUPAC name of 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol (CID 156837471) is 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol is CC1=CNC(CO)C1(O)O.
What is the InChIKey of 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol?
The InChIKey is CNHYQLHJDIQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-4-2-7-5(3-8)6(4,9)10/h2,5,7-10H,3H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol?
2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol has a molecular weight of 145.16 g/mol, XLogP of -1.46, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methyl-1,2-dihydropyrrole-3,3-diol is sourced from PubChem (CID 156837471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).