ethyl N-bromo-N-carbamoylcarbamate

C4H7BrN2O3 — CID 122363823

IUPACethyl N-bromo-N-carbamoylcarbamate
SMILESCCOC(=O)N(Br)C(N)=O
InChIInChI=1S/C4H7BrN2O3/c1-2-10-4(9)7(5)3(6)8/h2H2,1H3,(H2,6,8)
InChIKeyCCYUUVIPFISCAR-UHFFFAOYSA-N
MW211.01 g/mol
LogP0.83
Rot. Bonds1

About ethyl N-bromo-N-carbamoylcarbamate

ethyl N-bromo-N-carbamoylcarbamate (PubChem CID 122363823) has the molecular formula C4H7BrN2O3 and a molecular weight of 211.01 g/mol. Its IUPAC name is ethyl N-bromo-N-carbamoylcarbamate.

Molecular Properties

Compound Nameethyl N-bromo-N-carbamoylcarbamate
PubChem CID122363823
Molecular FormulaC4H7BrN2O3
Molecular Weight211.01 g/mol
Exact Mass209.96
IUPAC Nameethyl N-bromo-N-carbamoylcarbamate
SMILESCCOC(=O)N(Br)C(N)=O
InChIInChI=1S/C4H7BrN2O3/c1-2-10-4(9)7(5)3(6)8/h2H2,1H3,(H2,6,8)
InChIKeyCCYUUVIPFISCAR-UHFFFAOYSA-N
XLogP0.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.01
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N,N-diaminocarbamate
CID 54365685
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ethyl N-acetyl-N-ethoxycarbonylcarbamate
CID 4688283
ethyl N-[ethoxycarbonyl(methoxy)amino]-N-methoxycarbamate
CID 86250669
ethyl carbamate
CID 21202847
ethyl carbamate
CID 161409576
ethyl carbamate
CID 158786750
ethyl N-(2-amino-2-oxoethyl)-N-ethylcarbamate
CID 103104222
ethyl N-[2-[ethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
CID 11777393
ethyl N-carbamoyl-N-(4-methylphenyl)carbamate
CID 3044299
ethyl carbamate;platinum
CID 174699937
ethoxycarbonyl(ethyl)carbamic acid
CID 54008560

Frequently Asked Questions

What is the IUPAC name of ethyl N-bromo-N-carbamoylcarbamate?
The IUPAC name of ethyl N-bromo-N-carbamoylcarbamate (CID 122363823) is ethyl N-bromo-N-carbamoylcarbamate.
What is the SMILES notation for ethyl N-bromo-N-carbamoylcarbamate?
The canonical SMILES for ethyl N-bromo-N-carbamoylcarbamate is CCOC(=O)N(Br)C(N)=O.
What is the InChIKey of ethyl N-bromo-N-carbamoylcarbamate?
The InChIKey is CCYUUVIPFISCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrN2O3/c1-2-10-4(9)7(5)3(6)8/h2H2,1H3,(H2,6,8).
What are the key properties of ethyl N-bromo-N-carbamoylcarbamate?
ethyl N-bromo-N-carbamoylcarbamate has a molecular weight of 211.01 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-bromo-N-carbamoylcarbamate is sourced from PubChem (CID 122363823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).