4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid

C11H11FN2O3 — CID 112746853

IUPAC4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid
SMILESNC/C=C/C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H11FN2O3/c12-9-6-7(3-4-8(9)11(16)17)14-10(15)2-1-5-13/h1-4,6H,5,13H2,(H,14,15)(H,16,17)/b2-1+
InChIKeyAPVUDISHIKLTPF-OWOJBTEDSA-N
MW238.22 g/mol
LogP0.98
Rot. Bonds4

About 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid

4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid (PubChem CID 112746853) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid
PubChem CID112746853
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid
SMILESNC/C=C/C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H11FN2O3/c12-9-6-7(3-4-8(9)11(16)17)14-10(15)2-1-5-13/h1-4,6H,5,13H2,(H,14,15)(H,16,17)/b2-1+
InChIKeyAPVUDISHIKLTPF-OWOJBTEDSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
(E)-4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]but-2-enamide
CID 112746811
2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid
CID 112746807
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
2-fluoro-4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791438
4-(but-3-enoylamino)-2-fluorobenzoic acid
CID 107792832
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid (CID 112746853) is 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid is NC/C=C/C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid?
The InChIKey is APVUDISHIKLTPF-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11FN2O3/c12-9-6-7(3-4-8(9)11(16)17)14-10(15)2-1-5-13/h1-4,6H,5,13H2,(H,14,15)(H,16,17)/b2-1+.
What are the key properties of 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid?
4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid has a molecular weight of 238.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 112746853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).