Ethyl (5-bromopyridin-3-yl)carbamate

C8H9BrN2O2 — CID 2823185

IUPACethyl N-(5-bromo-3-pyridinyl)carbamate
SMILESCCOC(=O)NC1=CC(=CN=C1)Br
InChIInChI=1S/C8H9BrN2O2/c1-2-13-8(12)11-7-3-6(9)4-10-5-7/h3-5H,2H2,1H3,(H,11,12)
InChIKeyBFWDDTLTJVTQHZ-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.50
Rot. Bonds3

About Ethyl (5-bromopyridin-3-yl)carbamate

Ethyl (5-bromopyridin-3-yl)carbamate (PubChem CID 2823185) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.07 g/mol. Its IUPAC name is ethyl N-(5-bromo-3-pyridinyl)carbamate.

Molecular Properties

Compound NameEthyl (5-bromopyridin-3-yl)carbamate
PubChem CID2823185
Molecular FormulaC8H9BrN2O2
Molecular Weight245.07 g/mol
Exact Mass243.98
IUPAC Nameethyl N-(5-bromo-3-pyridinyl)carbamate
SMILESCCOC(=O)NC1=CC(=CN=C1)Br
InChIInChI=1S/C8H9BrN2O2/c1-2-13-8(12)11-7-3-6(9)4-10-5-7/h3-5H,2H2,1H3,(H,11,12)
InChIKeyBFWDDTLTJVTQHZ-UHFFFAOYSA-N
XLogP1.50
TPSA51.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity178

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Ethyl (5-bromopyridin-3-yl)carbamate?
The IUPAC name of Ethyl (5-bromopyridin-3-yl)carbamate (CID 2823185) is ethyl N-(5-bromo-3-pyridinyl)carbamate.
What is the SMILES notation for Ethyl (5-bromopyridin-3-yl)carbamate?
The canonical SMILES for Ethyl (5-bromopyridin-3-yl)carbamate is CCOC(=O)NC1=CC(=CN=C1)Br.
What is the InChIKey of Ethyl (5-bromopyridin-3-yl)carbamate?
The InChIKey is BFWDDTLTJVTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-2-13-8(12)11-7-3-6(9)4-10-5-7/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of Ethyl (5-bromopyridin-3-yl)carbamate?
Ethyl (5-bromopyridin-3-yl)carbamate has a molecular weight of 245.07 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (5-bromopyridin-3-yl)carbamate is sourced from PubChem (CID 2823185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).