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

C11H10FNO3 — CID 170798147

IUPAC3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
SMILESNC(=O)CC=Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C11H10FNO3/c12-10-7(4-2-6-9(13)14)3-1-5-8(10)11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16)
InChIKeyBUUBEQNONKOGET-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.41
Rot. Bonds4

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

3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid (PubChem CID 170798147) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
PubChem CID170798147
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
SMILESNC(=O)CC=Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C11H10FNO3/c12-10-7(4-2-6-9(13)14)3-1-5-8(10)11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16)
InChIKeyBUUBEQNONKOGET-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-prop-1-enylbenzoic acid
CID 67068425
2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
CID 170797469
4-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-enamide
CID 170798412
4-(3-fluoro-2-nitrophenyl)but-3-enamide
CID 170798325
4-(2-chloro-3-hydroxyphenyl)but-3-enamide
CID 170797494
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
CID 170798190
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
3-carbamoyl-2-fluorobenzoic acid
CID 91004020
5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170798414
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid (CID 170798147) is 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid is NC(=O)CC=Cc1cccc(C(=O)O)c1F.
What is the InChIKey of 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid?
The InChIKey is BUUBEQNONKOGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-10-7(4-2-6-9(13)14)3-1-5-8(10)11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16).
What are the key properties of 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid?
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid is sourced from PubChem (CID 170798147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).