2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile

C7H6BrN3O — CID 103961925

IUPAC2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile
SMILESN#CCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C7H6BrN3O/c8-5-3-11(2-1-9)4-6(10)7(5)12/h3-4H,2,10H2
InChIKeyZRTSWFMJUYYORP-UHFFFAOYSA-N
MW228.05 g/mol
LogP0.72
Rot. Bonds1

About 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile

2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile (PubChem CID 103961925) has the molecular formula C7H6BrN3O and a molecular weight of 228.05 g/mol. Its IUPAC name is 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile
PubChem CID103961925
Molecular FormulaC7H6BrN3O
Molecular Weight228.05 g/mol
Exact Mass226.97
IUPAC Name2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile
SMILESN#CCn1cc(N)c(=O)c(Br)c1
InChIInChI=1S/C7H6BrN3O/c8-5-3-11(2-1-9)4-6(10)7(5)12/h3-4H,2,10H2
InChIKeyZRTSWFMJUYYORP-UHFFFAOYSA-N
XLogP0.72
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile?
The IUPAC name of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile (CID 103961925) is 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile is N#CCn1cc(N)c(=O)c(Br)c1.
What is the InChIKey of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile?
The InChIKey is ZRTSWFMJUYYORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3O/c8-5-3-11(2-1-9)4-6(10)7(5)12/h3-4H,2,10H2.
What are the key properties of 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile?
2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile has a molecular weight of 228.05 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-bromo-4-oxo-1-pyridinyl)acetonitrile is sourced from PubChem (CID 103961925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).