dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate

C16H17N3O6 — CID 168567230

IUPACdimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c(=O)n(C)n(C)c(=O)c12)C(=O)OC
InChIInChI=1S/C16H17N3O6/c1-18-14(21)9-6-5-7-10(13(9)15(22)19(18)2)17-11(16(23)25-4)8-12(20)24-3/h5-8,17H,1-4H3/b11-8+
InChIKeyUZUMAMZBLUSIBO-DHZHZOJOSA-N
MW347.33 g/mol
LogP-0.12
Rot. Bonds4

About dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate (PubChem CID 168567230) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
PubChem CID168567230
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Namedimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c(=O)n(C)n(C)c(=O)c12)C(=O)OC
InChIInChI=1S/C16H17N3O6/c1-18-14(21)9-6-5-7-10(13(9)15(22)19(18)2)17-11(16(23)25-4)8-12(20)24-3/h5-8,17H,1-4H3/b11-8+
InChIKeyUZUMAMZBLUSIBO-DHZHZOJOSA-N
XLogP-0.12
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate
CID 168567482
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
CID 168566839
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363
dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
CID 168567940
2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168566260

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate (CID 168567230) is dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c(=O)n(C)n(C)c(=O)c12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate?
The InChIKey is UZUMAMZBLUSIBO-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-18-14(21)9-6-5-7-10(13(9)15(22)19(18)2)17-11(16(23)25-4)8-12(20)24-3/h5-8,17H,1-4H3/b11-8+.
What are the key properties of dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate has a molecular weight of 347.33 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168567230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).