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

C11H9Cl2NO3 — CID 82335452

IUPAC(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C11H9Cl2NO3/c1-6(5-9(15)16)11(17)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,17)(H,15,16)/b6-5-
InChIKeyCERVCPHIXLHHDE-WAYWQWQTSA-N
MW274.10 g/mol
LogP2.96
Rot. Bonds3

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

(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 82335452) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
PubChem CID82335452
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C11H9Cl2NO3/c1-6(5-9(15)16)11(17)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,17)(H,15,16)/b6-5-
InChIKeyCERVCPHIXLHHDE-WAYWQWQTSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 5056060
(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335518
(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
CID 82335562
4-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77067975
N-(3-acetylphenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108515059
1-(2,6-dichlorophenyl)-3-methylurea
CID 3018146
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281
N-[4-(2,6-dichloroanilino)phenyl]acetamide
CID 112989665
N,N'-bis(2,6-dichlorophenyl)pentanediamide
CID 1291740
(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid
CID 7223548
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
N-[(2,6-dichlorophenyl)carbamothioyl]acetamide
CID 12952276

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid (CID 82335452) is (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is CERVCPHIXLHHDE-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-6(5-9(15)16)11(17)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,17)(H,15,16)/b6-5-.
What are the key properties of (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 274.10 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 82335452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).