4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid

C11H10ClNO3 — CID 5056060

IUPAC4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H10ClNO3/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,16)(H,14,15)
InChIKeyPNDCJSXTDQXVSI-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.31
Rot. Bonds3

About 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid

4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 5056060) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid
PubChem CID5056060
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H10ClNO3/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,16)(H,14,15)
InChIKeyPNDCJSXTDQXVSI-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.31
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

(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335452
(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 7344015
(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid
CID 82335484
(Z)-N-(2-chlorophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54683944
(Z)-2-acetamido-N-(2-chlorophenyl)-3-phenylprop-2-enamide
CID 21226623
1-(2-chlorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909779
N-(2-chlorophenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 2291188
N'-[(2-bromophenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 4668283
N'-(2-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)oxamide
CID 111335829
2-[[2-(2-chloroanilino)-2-oxoethyl]disulfanyl]-N-(2-chlorophenyl)acetamide
CID 71330084
N-(2-chlorophenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 45000720
(Z)-3-methyl-4-oxo-4-(1-phenylethylamino)but-2-enoic acid
CID 56726263

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid (CID 5056060) is 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid is CC(=CC(=O)O)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is PNDCJSXTDQXVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid?
4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 5056060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).