1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid

C11H13NO2 — CID 130573287

IUPAC1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
SMILESCC#CCn1ccc(C(=O)O)c1CC
InChIInChI=1S/C11H13NO2/c1-3-5-7-12-8-6-9(11(13)14)10(12)4-2/h6,8H,4,7H2,1-2H3,(H,13,14)
InChIKeyVTVLEOCIRXVMLE-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.77
Rot. Bonds3

About 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid

1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid (PubChem CID 130573287) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
PubChem CID130573287
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid
SMILESCC#CCn1ccc(C(=O)O)c1CC
InChIInChI=1S/C11H13NO2/c1-3-5-7-12-8-6-9(11(13)14)10(12)4-2/h6,8H,4,7H2,1-2H3,(H,13,14)
InChIKeyVTVLEOCIRXVMLE-UHFFFAOYSA-N
XLogP1.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.77
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-2-ynyl-2-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid (CID 130573287) is 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid is CC#CCn1ccc(C(=O)O)c1CC.
What is the InChIKey of 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid?
The InChIKey is VTVLEOCIRXVMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-5-7-12-8-6-9(11(13)14)10(12)4-2/h6,8H,4,7H2,1-2H3,(H,13,14).
What are the key properties of 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid?
1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 130573287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).