ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate

C17H13N5O4 — CID 76577927

IUPACethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate
SMILESCCOC(=O)CON=C1c2ccccc2-c2nc(C(N)=O)c(C#N)nc21
InChIInChI=1S/C17H13N5O4/c1-2-25-12(23)8-26-22-14-10-6-4-3-5-9(10)13-16(14)20-11(7-18)15(21-13)17(19)24/h3-6H,2,8H2,1H3,(H2,19,24)
InChIKeyMKOMBJXMDVFGAE-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.76
Rot. Bonds5

About ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate

ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate (PubChem CID 76577927) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate
PubChem CID76577927
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Nameethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate
SMILESCCOC(=O)CON=C1c2ccccc2-c2nc(C(N)=O)c(C#N)nc21
InChIInChI=1S/C17H13N5O4/c1-2-25-12(23)8-26-22-14-10-6-4-3-5-9(10)13-16(14)20-11(7-18)15(21-13)17(19)24/h3-6H,2,8H2,1H3,(H2,19,24)
InChIKeyMKOMBJXMDVFGAE-UHFFFAOYSA-N
XLogP0.76
TPSA140.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino] acetate
CID 76577934
9-prop-2-enoxyiminoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 73230794
ethyl 2-[[10-(2-ethoxy-2-oxoethoxy)imino-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylidene]amino]oxyacetate
CID 88630522
3-cyano-6-methyl-5,7-dihydropyrazino[2,3-d][2]benzazepine-2-carboxamide
CID 147661008
(2-cyano-9-oxoindeno[1,2-b]pyrazin-3-yl) carbamate
CID 67059693
ethyl 3-cyano-5,6-dipyridin-2-ylpyrazine-2-carboximidate
CID 101247882
ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate
CID 169099140
ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
CID 166628427
ethyl 2-[2-[cyano(hydroperoxy)methyl]phenoxy]acetate
CID 89328311
ethyl 2-[(3-cyano-4-phenyl-2-pyridinyl)oxy]acetate
CID 130194329
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate?
The IUPAC name of ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate (CID 76577927) is ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate.
What is the SMILES notation for ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate?
The canonical SMILES for ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate is CCOC(=O)CON=C1c2ccccc2-c2nc(C(N)=O)c(C#N)nc21.
What is the InChIKey of ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate?
The InChIKey is MKOMBJXMDVFGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-2-25-12(23)8-26-22-14-10-6-4-3-5-9(10)13-16(14)20-11(7-18)15(21-13)17(19)24/h3-6H,2,8H2,1H3,(H2,19,24).
What are the key properties of ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate?
ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate has a molecular weight of 351.32 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamoyl-2-cyanoindeno[1,2-b]pyrazin-9-ylidene)amino]oxyacetate is sourced from PubChem (CID 76577927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).