methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate

C13H12N2O5 — CID 12715763

IUPACmethyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C13H12N2O5/c1-3-20-13(18)11(16)15-10-6-4-5-8(9(10)7-14)12(17)19-2/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyRLIMFWRKIXTUPO-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.85
Rot. Bonds3

About methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate

methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate (PubChem CID 12715763) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
PubChem CID12715763
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
SMILESCCOC(=O)C(=O)Nc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C13H12N2O5/c1-3-20-13(18)11(16)15-10-6-4-5-8(9(10)7-14)12(17)19-2/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyRLIMFWRKIXTUPO-UHFFFAOYSA-N
XLogP0.85
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-hydrazinylbenzoate
CID 134642108
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
methyl 2-cyano-3-(3-hydroxybutylamino)benzoate
CID 86818093
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
methyl 3-chloro-2-cyanobenzoate
CID 55264601
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
ethyl 2-[2-(methylaminomethyl)anilino]-2-oxoacetate
CID 61408382

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The IUPAC name of methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate (CID 12715763) is methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The canonical SMILES for methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate is CCOC(=O)C(=O)Nc1cccc(C(=O)OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
The InChIKey is RLIMFWRKIXTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-20-13(18)11(16)15-10-6-4-5-8(9(10)7-14)12(17)19-2/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate?
methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate has a molecular weight of 276.25 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate is sourced from PubChem (CID 12715763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).