4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid

C12H12ClNO3 — CID 1238732

IUPAC4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(C)c(NC(=O)C=CC(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO3/c1-7-5-8(2)12(9(13)6-7)14-10(15)3-4-11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyLYXCUCCJBOTLKF-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.54
Rot. Bonds3

About 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid

4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid (PubChem CID 1238732) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
PubChem CID1238732
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(C)c(NC(=O)C=CC(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO3/c1-7-5-8(2)12(9(13)6-7)14-10(15)3-4-11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyLYXCUCCJBOTLKF-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.54
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

(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid
CID 43396215
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(4-ethylphenyl)prop-2-enamide
CID 18278830
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2673717
(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
CID 144523283
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731582
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731583
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
CID 5383911
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid (CID 1238732) is 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid is Cc1cc(C)c(NC(=O)C=CC(=O)O)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid?
The InChIKey is LYXCUCCJBOTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7-5-8(2)12(9(13)6-7)14-10(15)3-4-11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid?
4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid has a molecular weight of 253.69 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 1238732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).