(Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid

C10H7Cl2NO4 — CID 54727744

IUPAC(Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO4/c11-6-2-1-5(3-7(6)12)13-9(15)4-8(14)10(16)17/h1-4,14H,(H,13,15)(H,16,17)/b8-4-
InChIKeyCVYMRUIVDPNURY-YWEYNIOJSA-N
MW276.08 g/mol
LogP2.46
Rot. Bonds3

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

(Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54727744) has the molecular formula C10H7Cl2NO4 and a molecular weight of 276.08 g/mol. Its IUPAC name is (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54727744
Molecular FormulaC10H7Cl2NO4
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name(Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO4/c11-6-2-1-5(3-7(6)12)13-9(15)4-8(14)10(16)17/h1-4,14H,(H,13,15)(H,16,17)/b8-4-
InChIKeyCVYMRUIVDPNURY-YWEYNIOJSA-N
XLogP2.46
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 ≤ 52.46
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

Methyl 4-(3,4-dichloroanilino)-4-oxo-2-butenoate
CID 851804
(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54727747
(2E)-4-[(3,4-dichlorophenyl)amino]-4-oxobut-2-enoic acid
CID 729508
(Z)-4-((3,4-dichlorophenyl)amino)-4-oxobut-2-enoic acid
CID 1559451
N-(3,5-Dichlorophenyl)maleamic acid
CID 1590809
N-(3,4-Dichlorophenyl)prop-2-enamide
CID 13411358
(Z)-4-(4-chloroanilino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54727742
4-(4-Chloroanilino)-4-oxobut-2-enoic acid
CID 698290
(Z)-methyl 4-(3,4-dichlorophenylamino)-4-oxobut-2-enoate
CID 1820218
N-(3-Chlorophenyl)maleamic acid
CID 1551107
(2Z)-4-((2,5-Dichlorophenyl)amino)-4-oxo-2-butenoic acid
CID 1551520
AF-794/00086051
CID 5356193

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid (CID 54727744) is (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is CVYMRUIVDPNURY-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H7Cl2NO4/c11-6-2-1-5(3-7(6)12)13-9(15)4-8(14)10(16)17/h1-4,14H,(H,13,15)(H,16,17)/b8-4-.
What are the key properties of (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 276.08 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54727744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).