dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate

C13H14ClNO4 — CID 168570702

IUPACdimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H14ClNO4/c1-8-4-5-9(14)10(6-8)15-11(13(17)19-3)7-12(16)18-2/h4-7,15H,1-3H3/b11-7+
InChIKeyQZDWFSPOWNWQGP-YRNVUSSQSA-N
MW283.71 g/mol
LogP2.29
Rot. Bonds4

About dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate

dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate (PubChem CID 168570702) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
PubChem CID168570702
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namedimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H14ClNO4/c1-8-4-5-9(14)10(6-8)15-11(13(17)19-3)7-12(16)18-2/h4-7,15H,1-3H3/b11-7+
InChIKeyQZDWFSPOWNWQGP-YRNVUSSQSA-N
XLogP2.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.29
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-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
CID 168570409
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate
CID 168570113
dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
CID 168566063
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539
dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
CID 168569250
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
N-(2-chloro-5-methylphenyl)-3-methylbut-2-enamide
CID 130162808
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate (CID 168570702) is dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(C)ccc1Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate?
The InChIKey is QZDWFSPOWNWQGP-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-8-4-5-9(14)10(6-8)15-11(13(17)19-3)7-12(16)18-2/h4-7,15H,1-3H3/b11-7+.
What are the key properties of dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate?
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate has a molecular weight of 283.71 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate is sourced from PubChem (CID 168570702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).