5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine

C17H10Br2N6 — CID 162100298

IUPAC5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1nc2[nH]ccc2cc1Br.[C-]#[N+]c1nc2c(ccn2C)cc1Br
InChIInChI=1S/C9H6BrN3.C8H4BrN3/c1-11-8-7(10)5-6-3-4-13(2)9(6)12-8;1-10-8-6(9)4-5-2-3-11-7(5)12-8/h3-5H,2H3;2-4H,(H,11,12)
InChIKeyZEUFQAAWIVHLIE-UHFFFAOYSA-N
MW458.12 g/mol
LogP5.76
Rot. Bonds

About 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine

5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162100298) has the molecular formula C17H10Br2N6 and a molecular weight of 458.12 g/mol. Its IUPAC name is 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine
PubChem CID162100298
Molecular FormulaC17H10Br2N6
Molecular Weight458.12 g/mol
Exact Mass455.93
IUPAC Name5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine
SMILES[C-]#[N+]c1nc2[nH]ccc2cc1Br.[C-]#[N+]c1nc2c(ccn2C)cc1Br
InChIInChI=1S/C9H6BrN3.C8H4BrN3/c1-11-8-7(10)5-6-3-4-13(2)9(6)12-8;1-10-8-6(9)4-5-2-3-11-7(5)12-8/h3-5H,2H3;2-4H,(H,11,12)
InChIKeyZEUFQAAWIVHLIE-UHFFFAOYSA-N
XLogP5.76
TPSA55.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.12
LogP ≤ 55.76
H-Bond Donors ≤ 51
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-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine (CID 162100298) is 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine is [C-]#[N+]c1nc2[nH]ccc2cc1Br.[C-]#[N+]c1nc2c(ccn2C)cc1Br.
What is the InChIKey of 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZEUFQAAWIVHLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3.C8H4BrN3/c1-11-8-7(10)5-6-3-4-13(2)9(6)12-8;1-10-8-6(9)4-5-2-3-11-7(5)12-8/h3-5H,2H3;2-4H,(H,11,12).
What are the key properties of 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine?
5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 458.12 g/mol, XLogP of 5.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-isocyano-1-methylpyrrolo[2,3-b]pyridine;5-bromo-6-isocyano-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162100298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).