(E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid

C10H7Cl2NO3 — CID 729508

IUPAC(E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+
InChIKeyYMYKNYVBUCMJOG-ONEGZZNKSA-N
MW260.08 g/mol
LogP2.57
Rot. Bonds3

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

(E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid (PubChem CID 729508) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.08 g/mol. Its IUPAC name is (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid
PubChem CID729508
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.08 g/mol
Exact Mass258.98
IUPAC Name(E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+
InChIKeyYMYKNYVBUCMJOG-ONEGZZNKSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Propanil
CID 4933
methyl N-(3,4-dichlorophenyl)carbamate
CID 15969
3,4-Dichloroacetanilide
CID 16530
Chloranocryl
CID 16560
2-chloro-N-(3,4-dichlorophenyl)acetamide
CID 234744
1-(3,4-Dichlorophenyl)-1H-pyrrole-2,5-dione
CID 708301
2,2,2-Trichloro-N-(3,4-dichlorophenyl)acetamide
CID 308066
3',4'-Dichloroglutaranilic acid
CID 762583
3',4'-Dichloro-2,2-dimethylpropionanilide
CID 138949
Methyl 4-(3,4-dichloroanilino)-4-oxo-2-butenoate
CID 851804
N-(3,4-dichlorophenyl)butanamide
CID 233646
(Z)-4-(3,4-dichloroanilino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54727744

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid (CID 729508) is (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid?
The InChIKey is YMYKNYVBUCMJOG-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid?
(E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid has a molecular weight of 260.08 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 729508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).