(1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid

C12H10FNO3 — CID 170313225

IUPAC(1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)NC(=O)c2cc(F)ccc21
InChIInChI=1S/C12H10FNO3/c1-2-5-12(11(16)17)9-4-3-7(13)6-8(9)10(15)14-12/h2-4,6H,1,5H2,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyFFRGWNAFFWWDFY-LBPRGKRZSA-N
MW235.21 g/mol
LogP1.43
Rot. Bonds3

About (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid

(1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid (PubChem CID 170313225) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid
PubChem CID170313225
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name(1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)NC(=O)c2cc(F)ccc21
InChIInChI=1S/C12H10FNO3/c1-2-5-12(11(16)17)9-4-3-7(13)6-8(9)10(15)14-12/h2-4,6H,1,5H2,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyFFRGWNAFFWWDFY-LBPRGKRZSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic 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 (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid?
The IUPAC name of (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid (CID 170313225) is (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid?
The canonical SMILES for (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid is C=CC[C@]1(C(=O)O)NC(=O)c2cc(F)ccc21.
What is the InChIKey of (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid?
The InChIKey is FFRGWNAFFWWDFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-2-5-12(11(16)17)9-4-3-7(13)6-8(9)10(15)14-12/h2-4,6H,1,5H2,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid?
(1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid has a molecular weight of 235.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-fluoro-3-oxo-1-prop-2-enyl-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 170313225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).