3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile

C8H6BrN3O — CID 154649475

IUPAC3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Br)nc1N
InChIInChI=1S/C8H6BrN3O/c9-7-2-1-5(8(11)12-7)6(13)3-4-10/h1-2H,3H2,(H2,11,12)
InChIKeyILLRUGNBFPGVBX-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.52
Rot. Bonds2

About 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile

3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile (PubChem CID 154649475) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile
PubChem CID154649475
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Br)nc1N
InChIInChI=1S/C8H6BrN3O/c9-7-2-1-5(8(11)12-7)6(13)3-4-10/h1-2H,3H2,(H2,11,12)
InChIKeyILLRUGNBFPGVBX-UHFFFAOYSA-N
XLogP1.52
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile (CID 154649475) is 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile is N#CCC(=O)c1ccc(Br)nc1N.
What is the InChIKey of 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile?
The InChIKey is ILLRUGNBFPGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c9-7-2-1-5(8(11)12-7)6(13)3-4-10/h1-2H,3H2,(H2,11,12).
What are the key properties of 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile?
3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile has a molecular weight of 240.06 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 154649475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).