2-(3-chloro-4-methylanilino)but-3-enoic acid

C11H12ClNO2 — CID 130492316

IUPAC2-(3-chloro-4-methylanilino)but-3-enoic acid
SMILESC=CC(Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12ClNO2/c1-3-10(11(14)15)13-8-5-4-7(2)9(12)6-8/h3-6,10,13H,1H2,2H3,(H,14,15)
InChIKeyDGMIFUHXSDXDNU-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.70
Rot. Bonds4

About 2-(3-chloro-4-methylanilino)but-3-enoic acid

2-(3-chloro-4-methylanilino)but-3-enoic acid (PubChem CID 130492316) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)but-3-enoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)but-3-enoic acid
PubChem CID130492316
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name2-(3-chloro-4-methylanilino)but-3-enoic acid
SMILESC=CC(Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12ClNO2/c1-3-10(11(14)15)13-8-5-4-7(2)9(12)6-8/h3-6,10,13H,1H2,2H3,(H,14,15)
InChIKeyDGMIFUHXSDXDNU-UHFFFAOYSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-ethenyl-4-methylaniline
CID 143627294
3-(3-chloro-4-methylanilino)prop-2-enoic acid
CID 4755178
5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid
CID 103231504
2-(3-chloro-4-methylanilino)-N-propylpropanamide
CID 43086867
2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid
CID 70117869
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812
[2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate
CID 163683861
N-butyl-2-(3-chloro-4-methylanilino)propanamide
CID 43112915
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
3-chloro-4-methyl-N-(2-methyl-1-phenylpropyl)aniline
CID 43757448
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)but-3-enoic acid?
The IUPAC name of 2-(3-chloro-4-methylanilino)but-3-enoic acid (CID 130492316) is 2-(3-chloro-4-methylanilino)but-3-enoic acid.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)but-3-enoic acid?
The canonical SMILES for 2-(3-chloro-4-methylanilino)but-3-enoic acid is C=CC(Nc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-(3-chloro-4-methylanilino)but-3-enoic acid?
The InChIKey is DGMIFUHXSDXDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-3-10(11(14)15)13-8-5-4-7(2)9(12)6-8/h3-6,10,13H,1H2,2H3,(H,14,15).
What are the key properties of 2-(3-chloro-4-methylanilino)but-3-enoic acid?
2-(3-chloro-4-methylanilino)but-3-enoic acid has a molecular weight of 225.67 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)but-3-enoic acid is sourced from PubChem (CID 130492316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).