4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid

C11H10FNO3 — CID 79049167

IUPAC4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(F)cc(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C11H10FNO3/c1-7-4-8(12)6-9(5-7)13-10(14)2-3-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyRKOMETMBRGHOID-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.71
Rot. Bonds3

About 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid

4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 79049167) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
PubChem CID79049167
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(F)cc(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C11H10FNO3/c1-7-4-8(12)6-9(5-7)13-10(14)2-3-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyRKOMETMBRGHOID-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.71
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

(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 4102199
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663
N-(3-fluoro-5-methylphenyl)propanamide
CID 79047082
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
CID 5356553
N-(3-fluoro-5-methylphenyl)-2-(methylamino)acetamide
CID 79050421
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
(2R)-2-amino-N-(3-fluoro-5-methylphenyl)propanamide
CID 79050426
(2S)-2-amino-N-(3-fluoro-5-methylphenyl)propanamide
CID 79049472

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid (CID 79049167) is 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid is Cc1cc(F)cc(NC(=O)C=CC(=O)O)c1.
What is the InChIKey of 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is RKOMETMBRGHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-7-4-8(12)6-9(5-7)13-10(14)2-3-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid?
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 79049167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).