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

C8H8FNO2 — CID 79726569

IUPAC2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
SMILESCn1cccc1C=C(F)C(=O)O
InChIInChI=1S/C8H8FNO2/c1-10-4-2-3-6(10)5-7(9)8(11)12/h2-5H,1H3,(H,11,12)
InChIKeyDOUHYPORWGAROY-UHFFFAOYSA-N
MW169.15 g/mol
LogP1.42
Rot. Bonds2

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

2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid (PubChem CID 79726569) has the molecular formula C8H8FNO2 and a molecular weight of 169.15 g/mol. Its IUPAC name is 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
PubChem CID79726569
Molecular FormulaC8H8FNO2
Molecular Weight169.15 g/mol
Exact Mass169.05
IUPAC Name2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
SMILESCn1cccc1C=C(F)C(=O)O
InChIInChI=1S/C8H8FNO2/c1-10-4-2-3-6(10)5-7(9)8(11)12/h2-5H,1H3,(H,11,12)
InChIKeyDOUHYPORWGAROY-UHFFFAOYSA-N
XLogP1.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 51.42
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-methylpyrrol-2-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-methylpyrrol-2-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid (CID 79726569) is 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid is Cn1cccc1C=C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
The InChIKey is DOUHYPORWGAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2/c1-10-4-2-3-6(10)5-7(9)8(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid?
2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid has a molecular weight of 169.15 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-methylpyrrol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 79726569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).