ethyl N-(5-bromo-2-pyridinyl)carbamate

C8H9BrN2O2 — CID 600000

IUPACethyl N-(5-bromo-2-pyridinyl)carbamate
SMILESCCOC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C8H9BrN2O2/c1-2-13-8(12)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,12)
InChIKeySJKTUPAXGHJDEB-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.41
Rot. Bonds2

About ethyl N-(5-bromo-2-pyridinyl)carbamate

ethyl N-(5-bromo-2-pyridinyl)carbamate (PubChem CID 600000) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is ethyl N-(5-bromo-2-pyridinyl)carbamate.

Molecular Properties

Compound Nameethyl N-(5-bromo-2-pyridinyl)carbamate
PubChem CID600000
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Nameethyl N-(5-bromo-2-pyridinyl)carbamate
SMILESCCOC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C8H9BrN2O2/c1-2-13-8(12)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,12)
InChIKeySJKTUPAXGHJDEB-UHFFFAOYSA-N
XLogP2.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-bromo-2-pyridinyl)carbamate?
The IUPAC name of ethyl N-(5-bromo-2-pyridinyl)carbamate (CID 600000) is ethyl N-(5-bromo-2-pyridinyl)carbamate.
What is the SMILES notation for ethyl N-(5-bromo-2-pyridinyl)carbamate?
The canonical SMILES for ethyl N-(5-bromo-2-pyridinyl)carbamate is CCOC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of ethyl N-(5-bromo-2-pyridinyl)carbamate?
The InChIKey is SJKTUPAXGHJDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-2-13-8(12)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,12).
What are the key properties of ethyl N-(5-bromo-2-pyridinyl)carbamate?
ethyl N-(5-bromo-2-pyridinyl)carbamate has a molecular weight of 245.08 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-bromo-2-pyridinyl)carbamate is sourced from PubChem (CID 600000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).