1-but-3-ynylpyrrole-3-carboxylic acid

C9H9NO2 — CID 79103604

IUPAC1-but-3-ynylpyrrole-3-carboxylic acid
SMILESC#CCCn1ccc(C(=O)O)c1
InChIInChI=1S/C9H9NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h1,4,6-7H,3,5H2,(H,11,12)
InChIKeyYSWGEAJEBAEPSJ-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.21
Rot. Bonds3

About 1-but-3-ynylpyrrole-3-carboxylic acid

1-but-3-ynylpyrrole-3-carboxylic acid (PubChem CID 79103604) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-but-3-ynylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-ynylpyrrole-3-carboxylic acid
PubChem CID79103604
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-but-3-ynylpyrrole-3-carboxylic acid
SMILESC#CCCn1ccc(C(=O)O)c1
InChIInChI=1S/C9H9NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h1,4,6-7H,3,5H2,(H,11,12)
InChIKeyYSWGEAJEBAEPSJ-UHFFFAOYSA-N
XLogP1.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynylpyrrole-3-carboxylic acid?
The IUPAC name of 1-but-3-ynylpyrrole-3-carboxylic acid (CID 79103604) is 1-but-3-ynylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-but-3-ynylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-but-3-ynylpyrrole-3-carboxylic acid is C#CCCn1ccc(C(=O)O)c1.
What is the InChIKey of 1-but-3-ynylpyrrole-3-carboxylic acid?
The InChIKey is YSWGEAJEBAEPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h1,4,6-7H,3,5H2,(H,11,12).
What are the key properties of 1-but-3-ynylpyrrole-3-carboxylic acid?
1-but-3-ynylpyrrole-3-carboxylic acid has a molecular weight of 163.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylpyrrole-3-carboxylic acid is sourced from PubChem (CID 79103604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).