2-(1H-pyrrol-2-ylmethylidene)butanoic acid

C9H11NO2 — CID 70372253

IUPAC2-(1H-pyrrol-2-ylmethylidene)butanoic acid
SMILESCCC(=Cc1ccc[nH]1)C(=O)O
InChIInChI=1S/C9H11NO2/c1-2-7(9(11)12)6-8-4-3-5-10-8/h3-6,10H,2H2,1H3,(H,11,12)
InChIKeyHFPLHBWNZAPLDZ-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.89
Rot. Bonds3

About 2-(1H-pyrrol-2-ylmethylidene)butanoic acid

2-(1H-pyrrol-2-ylmethylidene)butanoic acid (PubChem CID 70372253) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-ylmethylidene)butanoic acid.

Molecular Properties

Compound Name2-(1H-pyrrol-2-ylmethylidene)butanoic acid
PubChem CID70372253
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-(1H-pyrrol-2-ylmethylidene)butanoic acid
SMILESCCC(=Cc1ccc[nH]1)C(=O)O
InChIInChI=1S/C9H11NO2/c1-2-7(9(11)12)6-8-4-3-5-10-8/h3-6,10H,2H2,1H3,(H,11,12)
InChIKeyHFPLHBWNZAPLDZ-UHFFFAOYSA-N
XLogP1.89
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-ylmethylidene)butanoic acid?
The IUPAC name of 2-(1H-pyrrol-2-ylmethylidene)butanoic acid (CID 70372253) is 2-(1H-pyrrol-2-ylmethylidene)butanoic acid.
What is the SMILES notation for 2-(1H-pyrrol-2-ylmethylidene)butanoic acid?
The canonical SMILES for 2-(1H-pyrrol-2-ylmethylidene)butanoic acid is CCC(=Cc1ccc[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-pyrrol-2-ylmethylidene)butanoic acid?
The InChIKey is HFPLHBWNZAPLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-7(9(11)12)6-8-4-3-5-10-8/h3-6,10H,2H2,1H3,(H,11,12).
What are the key properties of 2-(1H-pyrrol-2-ylmethylidene)butanoic acid?
2-(1H-pyrrol-2-ylmethylidene)butanoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-ylmethylidene)butanoic acid is sourced from PubChem (CID 70372253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).