2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid

C9H11NO4 — CID 175411402

IUPAC2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid
SMILESCC(=O)OCc1c(C(=O)O)ccn1C
InChIInChI=1S/C9H11NO4/c1-6(11)14-5-8-7(9(12)13)3-4-10(8)2/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyTVCJDMSEGYTAMP-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.79
Rot. Bonds3

About 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid

2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid (PubChem CID 175411402) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid
PubChem CID175411402
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid
SMILESCC(=O)OCc1c(C(=O)O)ccn1C
InChIInChI=1S/C9H11NO4/c1-6(11)14-5-8-7(9(12)13)3-4-10(8)2/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyTVCJDMSEGYTAMP-UHFFFAOYSA-N
XLogP0.79
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid (CID 175411402) is 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid is CC(=O)OCc1c(C(=O)O)ccn1C.
What is the InChIKey of 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid?
The InChIKey is TVCJDMSEGYTAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6(11)14-5-8-7(9(12)13)3-4-10(8)2/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid?
2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 175411402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).