2-bromo-6-isocyano-3-methylpyridine

C7H5BrN2 — CID 59738836

IUPAC2-bromo-6-isocyano-3-methylpyridine
SMILES[C-]#[N+]c1ccc(C)c(Br)n1
InChIInChI=1S/C7H5BrN2/c1-5-3-4-6(9-2)10-7(5)8/h3-4H,1H3
InChIKeyKDFPZCBZEPDMMF-UHFFFAOYSA-N
MW197.03 g/mol
LogP2.70
Rot. Bonds

About 2-bromo-6-isocyano-3-methylpyridine

2-bromo-6-isocyano-3-methylpyridine (PubChem CID 59738836) has the molecular formula C7H5BrN2 and a molecular weight of 197.03 g/mol. Its IUPAC name is 2-bromo-6-isocyano-3-methylpyridine.

Molecular Properties

Compound Name2-bromo-6-isocyano-3-methylpyridine
PubChem CID59738836
Molecular FormulaC7H5BrN2
Molecular Weight197.03 g/mol
Exact Mass195.96
IUPAC Name2-bromo-6-isocyano-3-methylpyridine
SMILES[C-]#[N+]c1ccc(C)c(Br)n1
InChIInChI=1S/C7H5BrN2/c1-5-3-4-6(9-2)10-7(5)8/h3-4H,1H3
InChIKeyKDFPZCBZEPDMMF-UHFFFAOYSA-N
XLogP2.70
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 52.70
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-isocyano-3-methylpyridine?
The IUPAC name of 2-bromo-6-isocyano-3-methylpyridine (CID 59738836) is 2-bromo-6-isocyano-3-methylpyridine.
What is the SMILES notation for 2-bromo-6-isocyano-3-methylpyridine?
The canonical SMILES for 2-bromo-6-isocyano-3-methylpyridine is [C-]#[N+]c1ccc(C)c(Br)n1.
What is the InChIKey of 2-bromo-6-isocyano-3-methylpyridine?
The InChIKey is KDFPZCBZEPDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2/c1-5-3-4-6(9-2)10-7(5)8/h3-4H,1H3.
What are the key properties of 2-bromo-6-isocyano-3-methylpyridine?
2-bromo-6-isocyano-3-methylpyridine has a molecular weight of 197.03 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-isocyano-3-methylpyridine is sourced from PubChem (CID 59738836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).