benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate

C11H11N3O3 — CID 14054631

IUPACbenzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate
SMILESN#CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H11N3O3/c12-8-14-10(15)6-13-11(16)17-7-9-4-2-1-3-5-9/h1-5H,6-7H2,(H,13,16)(H,14,15)
InChIKeyVLDSMSVCUBZITM-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.51
Rot. Bonds4

About benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate

benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate (PubChem CID 14054631) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate
PubChem CID14054631
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Namebenzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate
SMILESN#CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H11N3O3/c12-8-14-10(15)6-13-11(16)17-7-9-4-2-1-3-5-9/h1-5H,6-7H2,(H,13,16)(H,14,15)
InChIKeyVLDSMSVCUBZITM-UHFFFAOYSA-N
XLogP0.51
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate (CID 14054631) is benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate is N#CNC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate?
The InChIKey is VLDSMSVCUBZITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-8-14-10(15)6-13-11(16)17-7-9-4-2-1-3-5-9/h1-5H,6-7H2,(H,13,16)(H,14,15).
What are the key properties of benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate?
benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate has a molecular weight of 233.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(cyanoamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 14054631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).