dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate

C13H12IN3O4 — CID 168567875

IUPACdimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c(I)[nH]nc12)C(=O)OC
InChIInChI=1S/C13H12IN3O4/c1-20-10(18)6-9(13(19)21-2)15-8-5-3-4-7-11(8)16-17-12(7)14/h3-6,15H,1-2H3,(H,16,17)/b9-6+
InChIKeyUDBQDORVXVOADQ-RMKNXTFCSA-N
MW401.16 g/mol
LogP1.81
Rot. Bonds4

About dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate

dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate (PubChem CID 168567875) has the molecular formula C13H12IN3O4 and a molecular weight of 401.16 g/mol. Its IUPAC name is dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
PubChem CID168567875
Molecular FormulaC13H12IN3O4
Molecular Weight401.16 g/mol
Exact Mass400.99
IUPAC Namedimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c(I)[nH]nc12)C(=O)OC
InChIInChI=1S/C13H12IN3O4/c1-20-10(18)6-9(13(19)21-2)15-8-5-3-4-7-11(8)16-17-12(7)14/h3-6,15H,1-2H3,(H,16,17)/b9-6+
InChIKeyUDBQDORVXVOADQ-RMKNXTFCSA-N
XLogP1.81
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
CID 168566839
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate
CID 168570415
dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
CID 168567230
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-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363
dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
CID 168569460

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate (CID 168567875) is dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c(I)[nH]nc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate?
The InChIKey is UDBQDORVXVOADQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12IN3O4/c1-20-10(18)6-9(13(19)21-2)15-8-5-3-4-7-11(8)16-17-12(7)14/h3-6,15H,1-2H3,(H,16,17)/b9-6+.
What are the key properties of dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate has a molecular weight of 401.16 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate is sourced from PubChem (CID 168567875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).