4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid

C11H9Cl2NO3 — CID 13003184

IUPAC4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H9Cl2NO3/c1-6(11(16)17)4-10(15)14-7-2-3-8(12)9(13)5-7/h2-3,5H,1,4H2,(H,14,15)(H,16,17)
InChIKeyRRYLHAFQNJUGBV-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.96
Rot. Bonds4

About 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid

4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid (PubChem CID 13003184) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid
PubChem CID13003184
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H9Cl2NO3/c1-6(11(16)17)4-10(15)14-7-2-3-8(12)9(13)5-7/h2-3,5H,1,4H2,(H,14,15)(H,16,17)
InChIKeyRRYLHAFQNJUGBV-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.96
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

Chloranocryl
CID 16560
N-(2,5-Dichlorophenyl)succinamic acid
CID 213146
4'-Chlorosuccinanilic acid
CID 223382
4-[(3-Chlorophenyl)amino]-4-oxobutanoic acid
CID 749489
3',4'-Dichloroglutaranilic acid
CID 762583
methyl 1-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 740860
(2E)-4-[(3,4-dichlorophenyl)amino]-4-oxobut-2-enoic acid
CID 729508
N-(3,5-Dichlorophenyl)-succinamide
CID 171256
4-(3,4-Dichloroanilino)-4-oxobutanoic acid
CID 675879
(Z)-4-((3,4-dichlorophenyl)amino)-4-oxobut-2-enoic acid
CID 1559451
6-[(2,3-Dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3122375
Methyl 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 647068

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid (CID 13003184) is 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is RRYLHAFQNJUGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-6(11(16)17)4-10(15)14-7-2-3-8(12)9(13)5-7/h2-3,5H,1,4H2,(H,14,15)(H,16,17).
What are the key properties of 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid?
4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 274.10 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 13003184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).