2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine

C11H17BrN4O — CID 122096974

IUPAC2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCn1cc(Br)ccc1=O
InChIInChI=1S/C11H17BrN4O/c1-8(2)15-11(13)14-5-6-16-7-9(12)3-4-10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H3,13,14,15)
InChIKeyXFRHROMBXSJYJU-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.92
Rot. Bonds4

About 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine

2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine (PubChem CID 122096974) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine
PubChem CID122096974
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCn1cc(Br)ccc1=O
InChIInChI=1S/C11H17BrN4O/c1-8(2)15-11(13)14-5-6-16-7-9(12)3-4-10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H3,13,14,15)
InChIKeyXFRHROMBXSJYJU-UHFFFAOYSA-N
XLogP0.92
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine (CID 122096974) is 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCn1cc(Br)ccc1=O.
What is the InChIKey of 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine?
The InChIKey is XFRHROMBXSJYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-8(2)15-11(13)14-5-6-16-7-9(12)3-4-10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine?
2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine has a molecular weight of 301.19 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 122096974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).