2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid

C11H10FNO3 — CID 169482218

IUPAC2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
SMILESNC(=O)C=Cc1ccc(F)cc1CC(=O)O
InChIInChI=1S/C11H10FNO3/c12-9-3-1-7(2-4-10(13)14)8(5-9)6-11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16)
InChIKeyMYIRKQURGBGMEW-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.95
Rot. Bonds4

About 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid

2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid (PubChem CID 169482218) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
PubChem CID169482218
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
SMILESNC(=O)C=Cc1ccc(F)cc1CC(=O)O
InChIInChI=1S/C11H10FNO3/c12-9-3-1-7(2-4-10(13)14)8(5-9)6-11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16)
InChIKeyMYIRKQURGBGMEW-UHFFFAOYSA-N
XLogP0.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enamide
CID 169481768
2-(3-amino-3-oxoprop-1-enyl)-4-fluorobenzoic acid
CID 169481992
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
2-[2-(4-azidobut-1-enyl)-5-fluorophenyl]acetic acid
CID 170485784
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
3-(6-fluoro-1H-indol-3-yl)prop-2-enamide
CID 169482966
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(2-carbamoyl-5-fluorophenyl)prop-2-enoic acid
CID 169460732
2-[4-fluoro-2-(fluoromethyl)phenyl]acetic acid
CID 141066600
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid (CID 169482218) is 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid is NC(=O)C=Cc1ccc(F)cc1CC(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid?
The InChIKey is MYIRKQURGBGMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-9-3-1-7(2-4-10(13)14)8(5-9)6-11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16).
What are the key properties of 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid?
2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid has a molecular weight of 223.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid is sourced from PubChem (CID 169482218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).