1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol

C9H15NO4 — CID 90951270

IUPAC1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol
SMILESCOCCOCn1c(O)cc(C)c1O
InChIInChI=1S/C9H15NO4/c1-7-5-8(11)10(9(7)12)6-14-4-3-13-2/h5,11-12H,3-4,6H2,1-2H3
InChIKeyRROHCZFDXQSGPG-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.83
Rot. Bonds5

About 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol

1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol (PubChem CID 90951270) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol
PubChem CID90951270
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol
SMILESCOCCOCn1c(O)cc(C)c1O
InChIInChI=1S/C9H15NO4/c1-7-5-8(11)10(9(7)12)6-14-4-3-13-2/h5,11-12H,3-4,6H2,1-2H3
InChIKeyRROHCZFDXQSGPG-UHFFFAOYSA-N
XLogP0.83
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol (CID 90951270) is 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol is COCCOCn1c(O)cc(C)c1O.
What is the InChIKey of 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol?
The InChIKey is RROHCZFDXQSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7-5-8(11)10(9(7)12)6-14-4-3-13-2/h5,11-12H,3-4,6H2,1-2H3.
What are the key properties of 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol?
1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol has a molecular weight of 201.22 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxymethyl)-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 90951270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).