(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid

C11H11NO5 — CID 144523283

IUPAC(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(O)cc(O)c1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H11NO5/c1-6-4-7(13)5-8(14)11(6)12-9(15)2-3-10(16)17/h2-5,13-14H,1H3,(H,12,15)(H,16,17)/b3-2-
InChIKeyXMWXPZXUEOYJNQ-IHWYPQMZSA-N
MW237.21 g/mol
LogP0.99
Rot. Bonds3

About (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid

(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 144523283) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
PubChem CID144523283
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(O)cc(O)c1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H11NO5/c1-6-4-7(13)5-8(14)11(6)12-9(15)2-3-10(16)17/h2-5,13-14H,1H3,(H,12,15)(H,16,17)/b3-2-
InChIKeyXMWXPZXUEOYJNQ-IHWYPQMZSA-N
XLogP0.99
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
CID 1238732
(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
CID 5383911
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
N-(4-hydroxy-2,6-dimethylphenyl)prop-2-enamide
CID 151343471
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid
CID 43396215
methyl N-(4-hydroxy-2,6-dimethylphenyl)carbamate
CID 46786378
4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoic acid
CID 1415900
4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate
CID 54731669
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid (CID 144523283) is (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid is Cc1cc(O)cc(O)c1NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is XMWXPZXUEOYJNQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H11NO5/c1-6-4-7(13)5-8(14)11(6)12-9(15)2-3-10(16)17/h2-5,13-14H,1H3,(H,12,15)(H,16,17)/b3-2-.
What are the key properties of (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 144523283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).