ethyl N-benzyl-N-cyanocarbamate

C11H12N2O2 — CID 15268288

IUPACethyl N-benzyl-N-cyanocarbamate
SMILESCCOC(=O)N(C#N)Cc1ccccc1
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)13(9-12)8-10-6-4-3-5-7-10/h3-7H,2,8H2,1H3
InChIKeyNJDUOXQUDCEDCN-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.13
Rot. Bonds3

About ethyl N-benzyl-N-cyanocarbamate

ethyl N-benzyl-N-cyanocarbamate (PubChem CID 15268288) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl N-benzyl-N-cyanocarbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-cyanocarbamate
PubChem CID15268288
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl N-benzyl-N-cyanocarbamate
SMILESCCOC(=O)N(C#N)Cc1ccccc1
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)13(9-12)8-10-6-4-3-5-7-10/h3-7H,2,8H2,1H3
InChIKeyNJDUOXQUDCEDCN-UHFFFAOYSA-N
XLogP2.13
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Encyprate
CID 17298
Ethyl benzylcarbamate
CID 75801
methyl N-benzylcarbamate
CID 232620
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
tert-Butyl Benzylcarbamate
CID 4615331
Ethyl 4-(2-phenylethyl)-1-piperazinecarboxylate
CID 783195
1-Benzyl-1-methylurea
CID 15676016
2,2,2-trifluoroethyl N-benzylcarbamate
CID 9397960
Tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
CID 10753247
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
3-(Dimethylamino)butyl benzyl(methyl)carbamate
CID 44570008

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-cyanocarbamate?
The IUPAC name of ethyl N-benzyl-N-cyanocarbamate (CID 15268288) is ethyl N-benzyl-N-cyanocarbamate.
What is the SMILES notation for ethyl N-benzyl-N-cyanocarbamate?
The canonical SMILES for ethyl N-benzyl-N-cyanocarbamate is CCOC(=O)N(C#N)Cc1ccccc1.
What is the InChIKey of ethyl N-benzyl-N-cyanocarbamate?
The InChIKey is NJDUOXQUDCEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-15-11(14)13(9-12)8-10-6-4-3-5-7-10/h3-7H,2,8H2,1H3.
What are the key properties of ethyl N-benzyl-N-cyanocarbamate?
ethyl N-benzyl-N-cyanocarbamate has a molecular weight of 204.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-cyanocarbamate is sourced from PubChem (CID 15268288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).