2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid

C11H11FN2O3 — CID 112746807

IUPAC2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid
SMILESNC/C=C/C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H11FN2O3/c12-7-3-4-9(8(6-7)11(16)17)14-10(15)2-1-5-13/h1-4,6H,5,13H2,(H,14,15)(H,16,17)/b2-1+
InChIKeyJHFOQEQJLDKSMW-OWOJBTEDSA-N
MW238.22 g/mol
LogP0.98
Rot. Bonds4

About 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid

2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid (PubChem CID 112746807) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid
PubChem CID112746807
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid
SMILESNC/C=C/C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H11FN2O3/c12-7-3-4-9(8(6-7)11(16)17)14-10(15)2-1-5-13/h1-4,6H,5,13H2,(H,14,15)(H,16,17)/b2-1+
InChIKeyJHFOQEQJLDKSMW-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-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid
CID 112746853
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
CID 113312903
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
5-fluoro-2-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 24711242
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
5-fluoro-2-[(5-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 115298431
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid
CID 82546155
5-fluoro-2-(prop-2-enylamino)benzoic acid
CID 63674508
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
2-(but-2-ynoylamino)-5-fluorobenzoic acid
CID 107986445

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid (CID 112746807) is 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid is NC/C=C/C(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid?
The InChIKey is JHFOQEQJLDKSMW-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11FN2O3/c12-7-3-4-9(8(6-7)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 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid?
2-[[(E)-4-aminobut-2-enoyl]amino]-5-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 2-[[(E)-4-aminobut-2-enoyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 112746807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).