(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid

C10H7Cl2NO4 — CID 134117407

IUPAC(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C10H7Cl2NO4/c11-7(8(12)10(16)17)9(15)13-5-1-3-6(14)4-2-5/h1-4,14H,(H,13,15)(H,16,17)/b8-7+
InChIKeyOFTXGBWCWODSIG-BQYQJAHWSA-N
MW276.08 g/mol
LogP2.10
Rot. Bonds3

About (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid

(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid (PubChem CID 134117407) has the molecular formula C10H7Cl2NO4 and a molecular weight of 276.08 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
PubChem CID134117407
Molecular FormulaC10H7Cl2NO4
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C10H7Cl2NO4/c11-7(8(12)10(16)17)9(15)13-5-1-3-6(14)4-2-5/h1-4,14H,(H,13,15)(H,16,17)/b8-7+
InChIKeyOFTXGBWCWODSIG-BQYQJAHWSA-N
XLogP2.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid
CID 134109602
N'-(3,5-dichlorophenyl)-N-(4-hydroxyphenyl)oxamide
CID 108502099
benzene-1,4-diol;bis(carbonochloridic acid)
CID 88626598
CID 59006143
CID 59006143
N-(4-hydroxyphenyl)acetamide;iron
CID 69304461
N-(4-hydroxyphenyl)acetamide;dihydrate
CID 140999210
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide
CID 88680256
N'-benzhydryl-N-(4-hydroxyphenyl)oxamide
CID 108501977
bis(N-(4-hydroxyphenyl)acetamide);zirconium(2+);dichloride
CID 174353959
(E)-N,N'-bis(4-hydroxyphenyl)but-2-enediamide
CID 5356642
3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid
CID 175409791

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid (CID 134117407) is (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid is O=C(O)/C(Cl)=C(\Cl)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is OFTXGBWCWODSIG-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H7Cl2NO4/c11-7(8(12)10(16)17)9(15)13-5-1-3-6(14)4-2-5/h1-4,14H,(H,13,15)(H,16,17)/b8-7+.
What are the key properties of (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid?
(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 276.08 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 134117407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).