(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid

C10H8ClNO4 — CID 54727747

IUPAC(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C10H8ClNO4/c11-6-2-1-3-7(4-6)12-9(14)5-8(13)10(15)16/h1-5,13H,(H,12,14)(H,15,16)/b8-5-
InChIKeyOWMFONMIACZSHQ-YVMONPNESA-N
MW241.63 g/mol
LogP1.80
Rot. Bonds3

About (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54727747) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54727747
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C10H8ClNO4/c11-6-2-1-3-7(4-6)12-9(14)5-8(13)10(15)16/h1-5,13H,(H,12,14)(H,15,16)/b8-5-
InChIKeyOWMFONMIACZSHQ-YVMONPNESA-N
XLogP1.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
CID 169488723
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
CID 110272456
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
CID 162332923
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide
CID 142932815
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 124658145
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
methyl N-(3-chlorophenyl)carbamate
CID 16529
(3-chlorophenyl)carbamoyliminocarbamic acid
CID 69123741
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid (CID 54727747) is (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is OWMFONMIACZSHQ-YVMONPNESA-N. The full InChI is InChI=1S/C10H8ClNO4/c11-6-2-1-3-7(4-6)12-9(14)5-8(13)10(15)16/h1-5,13H,(H,12,14)(H,15,16)/b8-5-.
What are the key properties of (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 241.63 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54727747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).