methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate

C11H11N3O3 — CID 113001850

IUPACmethyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C11H11N3O3/c1-17-11(16)13-7-10(15)14-9-5-3-2-4-8(9)6-12/h2-5H,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyLDLDMRJUHWMZMV-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.85
Rot. Bonds3

About methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate

methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate (PubChem CID 113001850) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
PubChem CID113001850
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Namemethyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C11H11N3O3/c1-17-11(16)13-7-10(15)14-9-5-3-2-4-8(9)6-12/h2-5H,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyLDLDMRJUHWMZMV-UHFFFAOYSA-N
XLogP0.85
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
N-[2-(2-cyanoanilino)-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091901
2-(4-acetamidoanilino)-N-(2-cyanophenyl)acetamide
CID 109010015
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-2-(2-methoxyphenoxy)acetamide
CID 922260
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575
N-(2-cyanophenyl)-4-(2-methoxyethylsulfonyl)butanamide
CID 64690595

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate (CID 113001850) is methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate is COC(=O)NCC(=O)Nc1ccccc1C#N.
What is the InChIKey of methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate?
The InChIKey is LDLDMRJUHWMZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-17-11(16)13-7-10(15)14-9-5-3-2-4-8(9)6-12/h2-5H,7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate?
methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate has a molecular weight of 233.23 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 113001850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).