2-pyrrol-1-ylbutanedioic acid

C8H9NO4 — CID 4593160

IUPAC2-pyrrol-1-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)n1cccc1
InChIInChI=1S/C8H9NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h1-4,6H,5H2,(H,10,11)(H,12,13)
InChIKeyPISYHMUCMYIFRI-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.59
Rot. Bonds4

About 2-pyrrol-1-ylbutanedioic acid

2-pyrrol-1-ylbutanedioic acid (PubChem CID 4593160) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-pyrrol-1-ylbutanedioic acid.

Molecular Properties

Compound Name2-pyrrol-1-ylbutanedioic acid
PubChem CID4593160
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-pyrrol-1-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)n1cccc1
InChIInChI=1S/C8H9NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h1-4,6H,5H2,(H,10,11)(H,12,13)
InChIKeyPISYHMUCMYIFRI-UHFFFAOYSA-N
XLogP0.59
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylbutanedioic acid?
The IUPAC name of 2-pyrrol-1-ylbutanedioic acid (CID 4593160) is 2-pyrrol-1-ylbutanedioic acid.
What is the SMILES notation for 2-pyrrol-1-ylbutanedioic acid?
The canonical SMILES for 2-pyrrol-1-ylbutanedioic acid is O=C(O)CC(C(=O)O)n1cccc1.
What is the InChIKey of 2-pyrrol-1-ylbutanedioic acid?
The InChIKey is PISYHMUCMYIFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h1-4,6H,5H2,(H,10,11)(H,12,13).
What are the key properties of 2-pyrrol-1-ylbutanedioic acid?
2-pyrrol-1-ylbutanedioic acid has a molecular weight of 183.16 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylbutanedioic acid is sourced from PubChem (CID 4593160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).