2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid

C18H20BBrN4O2 — CID 68670877

IUPAC2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid
SMILESCC(C)(C#N)c1ccc(B(O)O)cn1.CC(C)(C#N)c1ccc(Br)cn1
InChIInChI=1S/C9H11BN2O2.C9H9BrN2/c1-9(2,6-11)8-4-3-7(5-12-8)10(13)14;1-9(2,6-11)8-4-3-7(10)5-12-8/h3-5,13-14H,1-2H3;3-5H,1-2H3
InChIKeyFIOQQFMLMOEMCK-UHFFFAOYSA-N
MW415.10 g/mol
LogP2.21
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid

2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid (PubChem CID 68670877) has the molecular formula C18H20BBrN4O2 and a molecular weight of 415.10 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid
PubChem CID68670877
Molecular FormulaC18H20BBrN4O2
Molecular Weight415.10 g/mol
Exact Mass414.09
IUPAC Name2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid
SMILESCC(C)(C#N)c1ccc(B(O)O)cn1.CC(C)(C#N)c1ccc(Br)cn1
InChIInChI=1S/C9H11BN2O2.C9H9BrN2/c1-9(2,6-11)8-4-3-7(5-12-8)10(13)14;1-9(2,6-11)8-4-3-7(10)5-12-8/h3-5,13-14H,1-2H3;3-5H,1-2H3
InChIKeyFIOQQFMLMOEMCK-UHFFFAOYSA-N
XLogP2.21
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid (CID 68670877) is 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid is CC(C)(C#N)c1ccc(B(O)O)cn1.CC(C)(C#N)c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid?
The InChIKey is FIOQQFMLMOEMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN2O2.C9H9BrN2/c1-9(2,6-11)8-4-3-7(5-12-8)10(13)14;1-9(2,6-11)8-4-3-7(10)5-12-8/h3-5,13-14H,1-2H3;3-5H,1-2H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid?
2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid has a molecular weight of 415.10 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-2-methylpropanenitrile;[6-(2-cyanopropan-2-yl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 68670877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).