ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate

C11H11BrN2O2 — CID 139239929

IUPACethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate
SMILESCCOC(=O)N(C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)14(8-13)7-9-3-5-10(12)6-4-9/h3-6H,2,7H2,1H3
InChIKeyKUQKXMCBSMPYKQ-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.89
Rot. Bonds3

About ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate

ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate (PubChem CID 139239929) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.13 g/mol. Its IUPAC name is ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate.

Molecular Properties

Compound Nameethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate
PubChem CID139239929
Molecular FormulaC11H11BrN2O2
Molecular Weight283.13 g/mol
Exact Mass282.00
IUPAC Nameethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate
SMILESCCOC(=O)N(C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)14(8-13)7-9-3-5-10(12)6-4-9/h3-6H,2,7H2,1H3
InChIKeyKUQKXMCBSMPYKQ-UHFFFAOYSA-N
XLogP2.89
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.89
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

ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
CID 174355320
ethyl N-(4-bromophenyl)-N-methylcarbamate
CID 131862849
ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 67189052
1-[(4-bromophenyl)methyl]-1-hydroxyurea
CID 19780436
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
ethyl N-[(4-aminophenyl)methyl]-N-propylcarbamate
CID 43459532
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate?
The IUPAC name of ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate (CID 139239929) is ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate.
What is the SMILES notation for ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate?
The canonical SMILES for ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate is CCOC(=O)N(C#N)Cc1ccc(Br)cc1.
What is the InChIKey of ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate?
The InChIKey is KUQKXMCBSMPYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-16-11(15)14(8-13)7-9-3-5-10(12)6-4-9/h3-6H,2,7H2,1H3.
What are the key properties of ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate?
ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate has a molecular weight of 283.13 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate is sourced from PubChem (CID 139239929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).