1-(1-carboxybutyl)pyrrole-2-carboxylic acid

C10H13NO4 — CID 69470753

IUPAC1-(1-carboxybutyl)pyrrole-2-carboxylic acid
SMILESCCCC(C(=O)O)n1cccc1C(=O)O
InChIInChI=1S/C10H13NO4/c1-2-4-7(9(12)13)11-6-3-5-8(11)10(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyIUYOHSOUMINUCT-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.61
Rot. Bonds5

About 1-(1-carboxybutyl)pyrrole-2-carboxylic acid

1-(1-carboxybutyl)pyrrole-2-carboxylic acid (PubChem CID 69470753) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-(1-carboxybutyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxybutyl)pyrrole-2-carboxylic acid
PubChem CID69470753
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-(1-carboxybutyl)pyrrole-2-carboxylic acid
SMILESCCCC(C(=O)O)n1cccc1C(=O)O
InChIInChI=1S/C10H13NO4/c1-2-4-7(9(12)13)11-6-3-5-8(11)10(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyIUYOHSOUMINUCT-UHFFFAOYSA-N
XLogP1.61
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxybutyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(1-carboxybutyl)pyrrole-2-carboxylic acid (CID 69470753) is 1-(1-carboxybutyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(1-carboxybutyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(1-carboxybutyl)pyrrole-2-carboxylic acid is CCCC(C(=O)O)n1cccc1C(=O)O.
What is the InChIKey of 1-(1-carboxybutyl)pyrrole-2-carboxylic acid?
The InChIKey is IUYOHSOUMINUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-4-7(9(12)13)11-6-3-5-8(11)10(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-(1-carboxybutyl)pyrrole-2-carboxylic acid?
1-(1-carboxybutyl)pyrrole-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxybutyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 69470753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).