5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine

C12H8BrN3O — CID 123768945

IUPAC5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine
SMILES[C-]#[N+]c1ncc(Br)cc1Oc1cccnc1C
InChIInChI=1S/C12H8BrN3O/c1-8-10(4-3-5-15-8)17-11-6-9(13)7-16-12(11)14-2/h3-7H,1H3
InChIKeyZMQZDILCOSFHMF-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.89
Rot. Bonds2

About 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine

5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine (PubChem CID 123768945) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine.

Molecular Properties

Compound Name5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine
PubChem CID123768945
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine
SMILES[C-]#[N+]c1ncc(Br)cc1Oc1cccnc1C
InChIInChI=1S/C12H8BrN3O/c1-8-10(4-3-5-15-8)17-11-6-9(13)7-16-12(11)14-2/h3-7H,1H3
InChIKeyZMQZDILCOSFHMF-UHFFFAOYSA-N
XLogP3.89
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine?
The IUPAC name of 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine (CID 123768945) is 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine.
What is the SMILES notation for 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine?
The canonical SMILES for 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine is [C-]#[N+]c1ncc(Br)cc1Oc1cccnc1C.
What is the InChIKey of 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine?
The InChIKey is ZMQZDILCOSFHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c1-8-10(4-3-5-15-8)17-11-6-9(13)7-16-12(11)14-2/h3-7H,1H3.
What are the key properties of 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine?
5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine has a molecular weight of 290.12 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyano-3-[(2-methyl-3-pyridinyl)oxy]pyridine is sourced from PubChem (CID 123768945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).