ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate

C13H15N3O3 — CID 12715741

IUPACethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(N(C)C)ccc1C#N
InChIInChI=1S/C13H15N3O3/c1-4-19-13(18)12(17)15-11-7-10(16(2)3)6-5-9(11)8-14/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyXBROBAOMOVHXAH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.13
Rot. Bonds3

About ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate

ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate (PubChem CID 12715741) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate
PubChem CID12715741
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(N(C)C)ccc1C#N
InChIInChI=1S/C13H15N3O3/c1-4-19-13(18)12(17)15-11-7-10(16(2)3)6-5-9(11)8-14/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyXBROBAOMOVHXAH-UHFFFAOYSA-N
XLogP1.13
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
CID 169035978
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
CID 154157486
methyl 3-[[2-cyano-5-(dimethylamino)phenyl]sulfamoyl]-2-methylpropanoate
CID 167793992
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
ethyl 2-[2-(methylaminomethyl)anilino]-2-oxoacetate
CID 61408382
methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 12715763
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate
CID 81275854
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate (CID 12715741) is ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(N(C)C)ccc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate?
The InChIKey is XBROBAOMOVHXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-19-13(18)12(17)15-11-7-10(16(2)3)6-5-9(11)8-14/h5-7H,4H2,1-3H3,(H,15,17).
What are the key properties of ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate?
ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate has a molecular weight of 261.28 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate is sourced from PubChem (CID 12715741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).