2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine

C13H7BrCl2N2 — CID 21354174

IUPAC2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
SMILES[C-]#[N+]C(c1cccc(Br)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H7BrCl2N2/c1-17-13(10-6-3-7-11(14)18-10)12-8(15)4-2-5-9(12)16/h2-7,13H
InChIKeyCGNFGNDWRUZLPT-UHFFFAOYSA-N
MW342.02 g/mol
LogP5.16
Rot. Bonds2

About 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine

2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine (PubChem CID 21354174) has the molecular formula C13H7BrCl2N2 and a molecular weight of 342.02 g/mol. Its IUPAC name is 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
PubChem CID21354174
Molecular FormulaC13H7BrCl2N2
Molecular Weight342.02 g/mol
Exact Mass339.92
IUPAC Name2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine
SMILES[C-]#[N+]C(c1cccc(Br)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H7BrCl2N2/c1-17-13(10-6-3-7-11(14)18-10)12-8(15)4-2-5-9(12)16/h2-7,13H
InChIKeyCGNFGNDWRUZLPT-UHFFFAOYSA-N
XLogP5.16
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.02
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
The IUPAC name of 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine (CID 21354174) is 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine.
What is the SMILES notation for 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
The canonical SMILES for 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine is [C-]#[N+]C(c1cccc(Br)n1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
The InChIKey is CGNFGNDWRUZLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2/c1-17-13(10-6-3-7-11(14)18-10)12-8(15)4-2-5-9(12)16/h2-7,13H.
What are the key properties of 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine?
2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine has a molecular weight of 342.02 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine is sourced from PubChem (CID 21354174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).