ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate

C11H11BrN2O2 — CID 174355320

IUPACethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
SMILESCCOC(=O)N(CC#N)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)14(8-7-13)10-5-3-9(12)4-6-10/h3-6H,2,8H2,1H3
InChIKeyXUGFIRMIWXYLLS-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.94
Rot. Bonds3

About ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate

ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate (PubChem CID 174355320) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.13 g/mol. Its IUPAC name is ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
PubChem CID174355320
Molecular FormulaC11H11BrN2O2
Molecular Weight283.13 g/mol
Exact Mass282.00
IUPAC Nameethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate
SMILESCCOC(=O)N(CC#N)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)14(8-7-13)10-5-3-9(12)4-6-10/h3-6H,2,8H2,1H3
InChIKeyXUGFIRMIWXYLLS-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(4-bromophenyl)-N-methylcarbamate
CID 131862849
ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate
CID 139239929
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
3-amino-N-(4-bromophenyl)-N-ethylpropanamide
CID 28795394
ethyl 2-(4-bromo-N-methylanilino)acetate
CID 102265686
ethyl N-(3-bromo-2-oxopropyl)-N-(4-methylphenyl)carbamate
CID 104700951
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl 2-(4-bromo-N-methylsulfonylanilino)acetate
CID 50890872
propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
CID 19439312
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate?
The IUPAC name of ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate (CID 174355320) is ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate.
What is the SMILES notation for ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate?
The canonical SMILES for ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate is CCOC(=O)N(CC#N)c1ccc(Br)cc1.
What is the InChIKey of ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate?
The InChIKey is XUGFIRMIWXYLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-16-11(15)14(8-7-13)10-5-3-9(12)4-6-10/h3-6H,2,8H2,1H3.
What are the key properties of ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate?
ethyl N-(4-bromophenyl)-N-(cyanomethyl)carbamate has a molecular weight of 283.13 g/mol, XLogP of 2.94, 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)-N-(cyanomethyl)carbamate is sourced from PubChem (CID 174355320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).