6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine

C11H12BrN3O — CID 140760790

IUPAC6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine
SMILES[C-]#[N+]c1nc(Br)ccc1NC1CCOCC1
InChIInChI=1S/C11H12BrN3O/c1-13-11-9(2-3-10(12)15-11)14-8-4-6-16-7-5-8/h2-3,8,14H,4-7H2
InChIKeyUHJVBIFPCLCQNX-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.99
Rot. Bonds2

About 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine

6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine (PubChem CID 140760790) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine.

Molecular Properties

Compound Name6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine
PubChem CID140760790
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine
SMILES[C-]#[N+]c1nc(Br)ccc1NC1CCOCC1
InChIInChI=1S/C11H12BrN3O/c1-13-11-9(2-3-10(12)15-11)14-8-4-6-16-7-5-8/h2-3,8,14H,4-7H2
InChIKeyUHJVBIFPCLCQNX-UHFFFAOYSA-N
XLogP2.99
TPSA38.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine 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 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine?
The IUPAC name of 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine (CID 140760790) is 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine.
What is the SMILES notation for 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine?
The canonical SMILES for 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine is [C-]#[N+]c1nc(Br)ccc1NC1CCOCC1.
What is the InChIKey of 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine?
The InChIKey is UHJVBIFPCLCQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-13-11-9(2-3-10(12)15-11)14-8-4-6-16-7-5-8/h2-3,8,14H,4-7H2.
What are the key properties of 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine?
6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine has a molecular weight of 282.14 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-isocyano-N-(oxan-4-yl)pyridin-3-amine is sourced from PubChem (CID 140760790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).