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

C12H13N3O3 — CID 15567852

IUPACbenzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate
SMILESN#CCNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H13N3O3/c13-6-7-14-11(16)8-15-12(17)18-9-10-4-2-1-3-5-10/h1-5H,7-9H2,(H,14,16)(H,15,17)
InChIKeySTYZMWDBHMMOCR-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.55
Rot. Bonds5

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

benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate (PubChem CID 15567852) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate
PubChem CID15567852
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namebenzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate
SMILESN#CCNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H13N3O3/c13-6-7-14-11(16)8-15-12(17)18-9-10-4-2-1-3-5-10/h1-5H,7-9H2,(H,14,16)(H,15,17)
InChIKeySTYZMWDBHMMOCR-UHFFFAOYSA-N
XLogP0.55
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate (CID 15567852) is benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate is N#CCNC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
The InChIKey is STYZMWDBHMMOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-6-7-14-11(16)8-15-12(17)18-9-10-4-2-1-3-5-10/h1-5H,7-9H2,(H,14,16)(H,15,17).
What are the key properties of benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate?
benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate has a molecular weight of 247.25 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(cyanomethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 15567852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).