ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene

C15H20N2O4 — CID 90805518

IUPACethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene
SMILESCCOC(=O)C(N)=O.Cc1cc(C)c(N=C=O)c(C)c1C
InChIInChI=1S/C11H13NO.C4H7NO3/c1-7-5-8(2)11(12-6-13)10(4)9(7)3;1-2-8-4(7)3(5)6/h5H,1-4H3;2H2,1H3,(H2,5,6)
InChIKeyOUKNPYRDOLKSIV-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.92
Rot. Bonds2

About ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene

ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene (PubChem CID 90805518) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene.

Molecular Properties

Compound Nameethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene
PubChem CID90805518
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene
SMILESCCOC(=O)C(N)=O.Cc1cc(C)c(N=C=O)c(C)c1C
InChIInChI=1S/C11H13NO.C4H7NO3/c1-7-5-8(2)11(12-6-13)10(4)9(7)3;1-2-8-4(7)3(5)6/h5H,1-4H3;2H2,1H3,(H2,5,6)
InChIKeyOUKNPYRDOLKSIV-UHFFFAOYSA-N
XLogP1.92
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene?
The IUPAC name of ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene (CID 90805518) is ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene.
What is the SMILES notation for ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene?
The canonical SMILES for ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene is CCOC(=O)C(N)=O.Cc1cc(C)c(N=C=O)c(C)c1C.
What is the InChIKey of ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene?
The InChIKey is OUKNPYRDOLKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C4H7NO3/c1-7-5-8(2)11(12-6-13)10(4)9(7)3;1-2-8-4(7)3(5)6/h5H,1-4H3;2H2,1H3,(H2,5,6).
What are the key properties of ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene?
ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene has a molecular weight of 292.34 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene is sourced from PubChem (CID 90805518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).