2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid

C10H12FNO2 — CID 79726811

IUPAC2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid
SMILESCCCn1ccc(C=C(F)C(=O)O)c1
InChIInChI=1S/C10H12FNO2/c1-2-4-12-5-3-8(7-12)6-9(11)10(13)14/h3,5-7H,2,4H2,1H3,(H,13,14)
InChIKeyDRTYPSNWQGIXFY-UHFFFAOYSA-N
MW197.21 g/mol
LogP2.29
Rot. Bonds4

About 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid

2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid (PubChem CID 79726811) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid
PubChem CID79726811
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid
SMILESCCCn1ccc(C=C(F)C(=O)O)c1
InChIInChI=1S/C10H12FNO2/c1-2-4-12-5-3-8(7-12)6-9(11)10(13)14/h3,5-7H,2,4H2,1H3,(H,13,14)
InChIKeyDRTYPSNWQGIXFY-UHFFFAOYSA-N
XLogP2.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid (CID 79726811) is 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid is CCCn1ccc(C=C(F)C(=O)O)c1.
What is the InChIKey of 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
The InChIKey is DRTYPSNWQGIXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-2-4-12-5-3-8(7-12)6-9(11)10(13)14/h3,5-7H,2,4H2,1H3,(H,13,14).
What are the key properties of 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid?
2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid has a molecular weight of 197.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-propylpyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 79726811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).