ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate

C12H14ClNO2 — CID 122216502

IUPACethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/N(C)c1ccccc1
InChIInChI=1S/C12H14ClNO2/c1-3-16-12(15)11(13)9-14(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-
InChIKeyVARKXNWBSBJTMJ-LUAWRHEFSA-N
MW239.70 g/mol
LogP2.77
Rot. Bonds4

About ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate

ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate (PubChem CID 122216502) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate
PubChem CID122216502
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Nameethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/N(C)c1ccccc1
InChIInChI=1S/C12H14ClNO2/c1-3-16-12(15)11(13)9-14(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-
InChIKeyVARKXNWBSBJTMJ-LUAWRHEFSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-methyl-5-(N-methylanilino)pent-4-enoate
CID 166970563
ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
CID 134120999
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl 2-[methyl(phenyl)hydrazinylidene]propanoate
CID 72730658
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
CID 54687376
ethyl (2Z)-2-[benzyl(phenyl)hydrazinylidene]-2-chloroacetate
CID 12857757
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate (CID 122216502) is ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate is CCOC(=O)/C(Cl)=C/N(C)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate?
The InChIKey is VARKXNWBSBJTMJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-16-12(15)11(13)9-14(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-.
What are the key properties of ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate?
ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate has a molecular weight of 239.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate is sourced from PubChem (CID 122216502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).