tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate

C11H15BrN4O2 — CID 143774918

IUPACtert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate
SMILES[H]/N=C(\C)c1nc(Br)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H15BrN4O2/c1-6(13)8-9(14-5-7(12)15-8)16-10(17)18-11(2,3)4/h5,13H,1-4H3,(H,14,16,17)/b13-6+
InChIKeyXCVFWPXTEJRAEI-AWNIVKPZSA-N
MW315.17 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate

tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate (PubChem CID 143774918) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate
PubChem CID143774918
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Nametert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate
SMILES[H]/N=C(\C)c1nc(Br)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H15BrN4O2/c1-6(13)8-9(14-5-7(12)15-8)16-10(17)18-11(2,3)4/h5,13H,1-4H3,(H,14,16,17)/b13-6+
InChIKeyXCVFWPXTEJRAEI-AWNIVKPZSA-N
XLogP2.97
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate (CID 143774918) is tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate is [H]/N=C(\C)c1nc(Br)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate?
The InChIKey is XCVFWPXTEJRAEI-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-6(13)8-9(14-5-7(12)15-8)16-10(17)18-11(2,3)4/h5,13H,1-4H3,(H,14,16,17)/b13-6+.
What are the key properties of tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate?
tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate has a molecular weight of 315.17 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate is sourced from PubChem (CID 143774918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).