ethyl N-benzyl-N-nitrosocarbamate

C10H12N2O3 — CID 13172936

IUPACethyl N-benzyl-N-nitrosocarbamate
SMILESCCOC(=O)N(Cc1ccccc1)N=O
InChIInChI=1S/C10H12N2O3/c1-2-15-10(13)12(11-14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyBRSKXAZKDOIOPV-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.33
Rot. Bonds4

About ethyl N-benzyl-N-nitrosocarbamate

ethyl N-benzyl-N-nitrosocarbamate (PubChem CID 13172936) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is ethyl N-benzyl-N-nitrosocarbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-nitrosocarbamate
PubChem CID13172936
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Nameethyl N-benzyl-N-nitrosocarbamate
SMILESCCOC(=O)N(Cc1ccccc1)N=O
InChIInChI=1S/C10H12N2O3/c1-2-15-10(13)12(11-14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyBRSKXAZKDOIOPV-UHFFFAOYSA-N
XLogP2.33
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 17298
CID 17298
CID 75801
CID 75801
CID 44570008
CID 44570008
CID 2165506
CID 2165506
CID 3079077
CID 3079077
CID 10799067
CID 10799067
CID 13488172
CID 13488172
CID 162659460
CID 162659460
CID 50417
CID 50417
CID 57836
CID 57836
CID 124995
CID 124995
CID 72710930
CID 72710930

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-nitrosocarbamate?
The IUPAC name of ethyl N-benzyl-N-nitrosocarbamate (CID 13172936) is ethyl N-benzyl-N-nitrosocarbamate.
What is the SMILES notation for ethyl N-benzyl-N-nitrosocarbamate?
The canonical SMILES for ethyl N-benzyl-N-nitrosocarbamate is CCOC(=O)N(Cc1ccccc1)N=O.
What is the InChIKey of ethyl N-benzyl-N-nitrosocarbamate?
The InChIKey is BRSKXAZKDOIOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-2-15-10(13)12(11-14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl N-benzyl-N-nitrosocarbamate?
ethyl N-benzyl-N-nitrosocarbamate has a molecular weight of 208.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-nitrosocarbamate is sourced from PubChem (CID 13172936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).