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

C8H9NO4 — CID 3019432

IUPAC2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid
SMILESCn1ccc(C(=O)O)c1CC(=O)O
InChIInChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)
InChIKeyHCEANTQTOYOMSH-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.35
Rot. Bonds3

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

2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid (PubChem CID 3019432) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid
PubChem CID3019432
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid
SMILESCn1ccc(C(=O)O)c1CC(=O)O
InChIInChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)
InChIKeyHCEANTQTOYOMSH-UHFFFAOYSA-N
XLogP0.35
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid (CID 3019432) is 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid is Cn1ccc(C(=O)O)c1CC(=O)O.
What is the InChIKey of 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid?
The InChIKey is HCEANTQTOYOMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid?
2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 3019432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).