dimethyl 2-(4-chloroanilino)but-2-enedioate

C12H12ClNO4 — CID 2799108

IUPACdimethyl 2-(4-chloroanilino)but-2-enedioate
SMILESCOC(=O)C=C(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C12H12ClNO4/c1-17-11(15)7-10(12(16)18-2)14-9-5-3-8(13)4-6-9/h3-7,14H,1-2H3
InChIKeyGUWJSEHTWDAOGY-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.98
Rot. Bonds4

About dimethyl 2-(4-chloroanilino)but-2-enedioate

dimethyl 2-(4-chloroanilino)but-2-enedioate (PubChem CID 2799108) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is dimethyl 2-(4-chloroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chloroanilino)but-2-enedioate
PubChem CID2799108
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Namedimethyl 2-(4-chloroanilino)but-2-enedioate
SMILESCOC(=O)C=C(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C12H12ClNO4/c1-17-11(15)7-10(12(16)18-2)14-9-5-3-8(13)4-6-9/h3-7,14H,1-2H3
InChIKeyGUWJSEHTWDAOGY-UHFFFAOYSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
CID 168569728

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chloroanilino)but-2-enedioate?
The IUPAC name of dimethyl 2-(4-chloroanilino)but-2-enedioate (CID 2799108) is dimethyl 2-(4-chloroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(4-chloroanilino)but-2-enedioate?
The canonical SMILES for dimethyl 2-(4-chloroanilino)but-2-enedioate is COC(=O)C=C(Nc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-chloroanilino)but-2-enedioate?
The InChIKey is GUWJSEHTWDAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-17-11(15)7-10(12(16)18-2)14-9-5-3-8(13)4-6-9/h3-7,14H,1-2H3.
What are the key properties of dimethyl 2-(4-chloroanilino)but-2-enedioate?
dimethyl 2-(4-chloroanilino)but-2-enedioate has a molecular weight of 269.68 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chloroanilino)but-2-enedioate is sourced from PubChem (CID 2799108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).