ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate

C13H16ClNO2 — CID 114784506

IUPACethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
SMILESC=C(C)C(Nc1ccccc1Cl)C(=O)OCC
InChIInChI=1S/C13H16ClNO2/c1-4-17-13(16)12(9(2)3)15-11-8-6-5-7-10(11)14/h5-8,12,15H,2,4H2,1,3H3
InChIKeyAWWZCCSFFBCFGK-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate

ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate (PubChem CID 114784506) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
PubChem CID114784506
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
SMILESC=C(C)C(Nc1ccccc1Cl)C(=O)OCC
InChIInChI=1S/C13H16ClNO2/c1-4-17-13(16)12(9(2)3)15-11-8-6-5-7-10(11)14/h5-8,12,15H,2,4H2,1,3H3
InChIKeyAWWZCCSFFBCFGK-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-(2-methylanilino)but-3-enoate
CID 114784500
ethyl 4-amino-3-(2-chloroanilino)-4-oxobutanoate
CID 66430916
diethyl 2-(2-methylsulfanylanilino)propanedioate
CID 15142020
5-[1-(2-chloroanilino)-2-ethoxy-2-oxoethyl]-2-methylfuran-3-carboxylic acid
CID 22666013
ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
2-(2-chloroanilino)-2-(2-ethylphenyl)acetamide
CID 62416652
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
methyl 2-[(2-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150907
2-(2-chloroanilino)-4-methoxy-3-methylbutanamide
CID 116501929
diethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanedioate
CID 17435918
2-chloro-N-heptan-4-ylaniline
CID 29274819
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate?
The IUPAC name of ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate (CID 114784506) is ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate?
The canonical SMILES for ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate is C=C(C)C(Nc1ccccc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate?
The InChIKey is AWWZCCSFFBCFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-4-17-13(16)12(9(2)3)15-11-8-6-5-7-10(11)14/h5-8,12,15H,2,4H2,1,3H3.
What are the key properties of ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate?
ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate has a molecular weight of 253.73 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate is sourced from PubChem (CID 114784506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).