methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate

C11H10N2O3 — CID 112617117

IUPACmethyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C11H10N2O3/c1-7-3-4-8(6-12)5-9(7)13-10(14)11(15)16-2/h3-5H,1-2H3,(H,13,14)
InChIKeyHWILMRHIYBZXMQ-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.98
Rot. Bonds1

About methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate

methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate (PubChem CID 112617117) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
PubChem CID112617117
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C11H10N2O3/c1-7-3-4-8(6-12)5-9(7)13-10(14)11(15)16-2/h3-5H,1-2H3,(H,13,14)
InChIKeyHWILMRHIYBZXMQ-UHFFFAOYSA-N
XLogP0.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
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CID 62105604
methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate
CID 115142190
3-(5-cyano-2-methylphenyl)-1,1-diethylurea
CID 78983855
N-(5-cyano-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602590
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
methyl (Z)-4-(5-cyano-2-methylanilino)-2-ethylbut-2-enoate
CID 103248486
4-chloro-N-(5-cyano-2-methylphenyl)-2-methoxybenzamide
CID 62059730
N-(5-cyano-2-methylphenyl)-2,6-difluoro-3-methylbenzamide
CID 82797664
N-(5-cyano-2-methylphenyl)-2,3-dimethylbenzamide
CID 47475875

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate (CID 112617117) is methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate is COC(=O)C(=O)Nc1cc(C#N)ccc1C.
What is the InChIKey of methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate?
The InChIKey is HWILMRHIYBZXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-3-4-8(6-12)5-9(7)13-10(14)11(15)16-2/h3-5H,1-2H3,(H,13,14).
What are the key properties of methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate?
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate has a molecular weight of 218.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate is sourced from PubChem (CID 112617117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).