4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H11Cl2NO3 — CID 77067975

IUPAC4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-6(7(2)12(17)18)11(16)15-10-8(13)4-3-5-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyJJBMEZUNJVGWSE-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.35
Rot. Bonds3

About 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77067975) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77067975
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-6(7(2)12(17)18)11(16)15-10-8(13)4-3-5-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyJJBMEZUNJVGWSE-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.35
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

4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 83076789
(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335452
(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
CID 82335562
(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266947
N-(3-acetylphenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108515059
1-(2,6-dichlorophenyl)-3-methylurea
CID 3018146
N-[(2,6-dichlorophenyl)carbamothioyl]acetamide
CID 12952276
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
N-(2,6-dichlorophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide
CID 3109818
N-(2,6-dichlorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 3450597
N'-(2,6-dichlorophenyl)-N-(2-propan-2-ylphenyl)oxamide
CID 108500627
2-cyano-N-(2,6-dichlorophenyl)-2-methylpropanamide
CID 55208118

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77067975) is 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is JJBMEZUNJVGWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-6(7(2)12(17)18)11(16)15-10-8(13)4-3-5-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 288.13 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77067975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).