1-prop-2-ynylpyrrole-3-carboxylic acid

C8H7NO2 — CID 79103599

IUPAC1-prop-2-ynylpyrrole-3-carboxylic acid
SMILESC#CCn1ccc(C(=O)O)c1
InChIInChI=1S/C8H7NO2/c1-2-4-9-5-3-7(6-9)8(10)11/h1,3,5-6H,4H2,(H,10,11)
InChIKeyFRAMCWWVBAJRPG-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.82
Rot. Bonds2

About 1-prop-2-ynylpyrrole-3-carboxylic acid

1-prop-2-ynylpyrrole-3-carboxylic acid (PubChem CID 79103599) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 1-prop-2-ynylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-ynylpyrrole-3-carboxylic acid
PubChem CID79103599
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name1-prop-2-ynylpyrrole-3-carboxylic acid
SMILESC#CCn1ccc(C(=O)O)c1
InChIInChI=1S/C8H7NO2/c1-2-4-9-5-3-7(6-9)8(10)11/h1,3,5-6H,4H2,(H,10,11)
InChIKeyFRAMCWWVBAJRPG-UHFFFAOYSA-N
XLogP0.82
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.82
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-prop-2-ynylpyrrole-3-carboxylic acid?
The IUPAC name of 1-prop-2-ynylpyrrole-3-carboxylic acid (CID 79103599) is 1-prop-2-ynylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-prop-2-ynylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-prop-2-ynylpyrrole-3-carboxylic acid is C#CCn1ccc(C(=O)O)c1.
What is the InChIKey of 1-prop-2-ynylpyrrole-3-carboxylic acid?
The InChIKey is FRAMCWWVBAJRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-2-4-9-5-3-7(6-9)8(10)11/h1,3,5-6H,4H2,(H,10,11).
What are the key properties of 1-prop-2-ynylpyrrole-3-carboxylic acid?
1-prop-2-ynylpyrrole-3-carboxylic acid has a molecular weight of 149.15 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylpyrrole-3-carboxylic acid is sourced from PubChem (CID 79103599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).