dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate

C12H11Cl2NO4 — CID 22301916

IUPACdimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C12H11Cl2NO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6-
InChIKeyOZMFGQQNNWNJMS-POHAHGRESA-N
MW304.13 g/mol
LogP2.64
Rot. Bonds4

About dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate

dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate (PubChem CID 22301916) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
PubChem CID22301916
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Namedimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C12H11Cl2NO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6-
InChIKeyOZMFGQQNNWNJMS-POHAHGRESA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.64
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-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate (CID 22301916) is dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate is COC(=O)/C=C(\Nc1ccc(Cl)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate?
The InChIKey is OZMFGQQNNWNJMS-POHAHGRESA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c1-18-11(16)6-10(12(17)19-2)15-7-3-4-8(13)9(14)5-7/h3-6,15H,1-2H3/b10-6-.
What are the key properties of dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate?
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate has a molecular weight of 304.13 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate is sourced from PubChem (CID 22301916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).