methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate

C8H11NO3 — CID 126836852

IUPACmethyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(CO)[nH]c1C
InChIInChI=1S/C8H11NO3/c1-5-7(8(11)12-2)3-6(4-10)9-5/h3,9-10H,4H2,1-2H3
InChIKeyRGFOULXMIZPILO-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.60
Rot. Bonds2

About methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate

methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 126836852) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID126836852
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(CO)[nH]c1C
InChIInChI=1S/C8H11NO3/c1-5-7(8(11)12-2)3-6(4-10)9-5/h3,9-10H,4H2,1-2H3
InChIKeyRGFOULXMIZPILO-UHFFFAOYSA-N
XLogP0.60
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 126836852) is methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1cc(CO)[nH]c1C.
What is the InChIKey of methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is RGFOULXMIZPILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-7(8(11)12-2)3-6(4-10)9-5/h3,9-10H,4H2,1-2H3.
What are the key properties of methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate?
methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 126836852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).