2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid

C10H8FNO3 — CID 169481992

IUPAC2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid
SMILESNC(=O)C=Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H8FNO3/c11-7-2-3-8(10(14)15)6(5-7)1-4-9(12)13/h1-5H,(H2,12,13)(H,14,15)
InChIKeyJFDLTFFGNKNMOB-UHFFFAOYSA-N
MW209.18 g/mol
LogP1.02
Rot. Bonds3

About 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid

2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid (PubChem CID 169481992) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid
PubChem CID169481992
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid
SMILESNC(=O)C=Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H8FNO3/c11-7-2-3-8(10(14)15)6(5-7)1-4-9(12)13/h1-5H,(H2,12,13)(H,14,15)
InChIKeyJFDLTFFGNKNMOB-UHFFFAOYSA-N
XLogP1.02
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid 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

3-(2-carbamoyl-5-fluorophenyl)prop-2-enoic acid
CID 169460732
2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
CID 169482218
3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enamide
CID 169481768
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
3-(6-fluoro-1H-indol-3-yl)prop-2-enamide
CID 169482966
2-carbamothioyl-5-fluorobenzoic acid
CID 82670733
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
4-fluoro-2-(3-hydroxyprop-1-enyl)benzamide
CID 169453706
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
(E)-3-[2-(4-fluorophenyl)phenyl]prop-2-enamide
CID 170876792
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
2-ethenyl-4-fluorobenzamide
CID 122232501

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid (CID 169481992) is 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid is NC(=O)C=Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid?
The InChIKey is JFDLTFFGNKNMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c11-7-2-3-8(10(14)15)6(5-7)1-4-9(12)13/h1-5H,(H2,12,13)(H,14,15).
What are the key properties of 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid?
2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid has a molecular weight of 209.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid is sourced from PubChem (CID 169481992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).