(E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid

C10H9ClN2O3 — CID 135132416

IUPAC(E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid
SMILESNc1cc(Cl)cc(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C10H9ClN2O3/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(15)16/h1-5H,12H2,(H,13,14)(H,15,16)/b2-1+
InChIKeyWRUSTFXAUZZBNR-OWOJBTEDSA-N
MW240.65 g/mol
LogP1.50
Rot. Bonds3

About (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid

(E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid (PubChem CID 135132416) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid
PubChem CID135132416
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name(E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid
SMILESNc1cc(Cl)cc(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C10H9ClN2O3/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(15)16/h1-5H,12H2,(H,13,14)(H,15,16)/b2-1+
InChIKeyWRUSTFXAUZZBNR-OWOJBTEDSA-N
XLogP1.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 4102199
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
CID 18877701
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167
(Z)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 18877712
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
N-(3-amino-5-chlorophenyl)-4-bromothiophene-2-carboxamide
CID 169144422

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid (CID 135132416) is (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid is Nc1cc(Cl)cc(NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid?
The InChIKey is WRUSTFXAUZZBNR-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(15)16/h1-5H,12H2,(H,13,14)(H,15,16)/b2-1+.
What are the key properties of (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid?
(E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid has a molecular weight of 240.65 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-amino-5-chloroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 135132416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).