2-fluoro-1-pyrrol-1-ylprop-2-en-1-one

C7H6FNO — CID 176910532

IUPAC2-fluoro-1-pyrrol-1-ylprop-2-en-1-one
SMILESC=C(F)C(=O)n1cccc1
InChIInChI=1S/C7H6FNO/c1-6(8)7(10)9-4-2-3-5-9/h2-5H,1H2
InChIKeyLKNXHCVDMUJKEQ-UHFFFAOYSA-N
MW139.13 g/mol
LogP1.61
Rot. Bonds1

About 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one

2-fluoro-1-pyrrol-1-ylprop-2-en-1-one (PubChem CID 176910532) has the molecular formula C7H6FNO and a molecular weight of 139.13 g/mol. Its IUPAC name is 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-pyrrol-1-ylprop-2-en-1-one
PubChem CID176910532
Molecular FormulaC7H6FNO
Molecular Weight139.13 g/mol
Exact Mass139.04
IUPAC Name2-fluoro-1-pyrrol-1-ylprop-2-en-1-one
SMILESC=C(F)C(=O)n1cccc1
InChIInChI=1S/C7H6FNO/c1-6(8)7(10)9-4-2-3-5-9/h2-5H,1H2
InChIKeyLKNXHCVDMUJKEQ-UHFFFAOYSA-N
XLogP1.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-Methylpyrrole
CID 7304
1-(prop-2-en-1-yl)-1H-pyrrole
CID 527525
Methyl 1H-pyrrole-1-carboxylate
CID 77962
N-Acetylpyrrole
CID 521947
Pyrrole-1-carboxamide
CID 237946
1-(Trifluoroacetyl)pyrrole
CID 23352308
1-Vinylpyrrole
CID 5324683
1-Acetyl-3-methylpyrrole
CID 12399782
1-(3-fluoropropyl)-1H-pyrrole
CID 66718297
1H-pyrrole-1-carboxylic acid
CID 3417815
N-(2-hydroxyacetyl)pyrrole
CID 11320937
1-(1H-Pyrrol-1-yl)propan-1-one
CID 11564473

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one?
The IUPAC name of 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one (CID 176910532) is 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one is C=C(F)C(=O)n1cccc1.
What is the InChIKey of 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one?
The InChIKey is LKNXHCVDMUJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO/c1-6(8)7(10)9-4-2-3-5-9/h2-5H,1H2.
What are the key properties of 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one?
2-fluoro-1-pyrrol-1-ylprop-2-en-1-one has a molecular weight of 139.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-pyrrol-1-ylprop-2-en-1-one is sourced from PubChem (CID 176910532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).