3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C51H70B3BrN6O10 — CID 157349718

IUPAC3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCO/C=C(\C)C(C)=O.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C#N)n1.Cc1ccc(Br)c(C#N)n1.[C-]#[N+]c1nc(OC)ccc1/C(=C/C)C(C)=O
InChIInChI=1S/C13H17BN2O2.C12H24B2O4.C12H12N2O2.C7H5BrN2.C7H12O2/c1-9-6-7-10(11(8-15)16-9)14-17-12(2,3)13(4,5)18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-9(8(2)15)10-6-7-11(16-4)14-12(10)13-3;1-5-2-3-6(8)7(4-9)10-5;1-4-9-5-6(2)7(3)8/h6-7H,1-5H3;1-8H3;5-7H,1-2,4H3;2-3H,1H3;5H,4H2,1-3H3/b;;9-5+;;6-5+
InChIKeyBHJQBOXGQHNGFQ-XAYKTRHFSA-N
MW1039.49 g/mol
LogP9.98
Rot. Bonds8

About 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157349718) has the molecular formula C51H70B3BrN6O10 and a molecular weight of 1039.49 g/mol. Its IUPAC name is 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157349718
Molecular FormulaC51H70B3BrN6O10
Molecular Weight1039.49 g/mol
Exact Mass1038.46
IUPAC Name3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCO/C=C(\C)C(C)=O.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C#N)n1.Cc1ccc(Br)c(C#N)n1.[C-]#[N+]c1nc(OC)ccc1/C(=C/C)C(C)=O
InChIInChI=1S/C13H17BN2O2.C12H24B2O4.C12H12N2O2.C7H5BrN2.C7H12O2/c1-9-6-7-10(11(8-15)16-9)14-17-12(2,3)13(4,5)18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-9(8(2)15)10-6-7-11(16-4)14-12(10)13-3;1-5-2-3-6(8)7(4-9)10-5;1-4-9-5-6(2)7(3)8/h6-7H,1-5H3;1-8H3;5-7H,1-2,4H3;2-3H,1H3;5H,4H2,1-3H3/b;;9-5+;;6-5+
InChIKeyBHJQBOXGQHNGFQ-XAYKTRHFSA-N
XLogP9.98
TPSA198.59 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.49
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157349718) is 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCO/C=C(\C)C(C)=O.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C#N)n1.Cc1ccc(Br)c(C#N)n1.[C-]#[N+]c1nc(OC)ccc1/C(=C/C)C(C)=O.
What is the InChIKey of 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is BHJQBOXGQHNGFQ-XAYKTRHFSA-N. The full InChI is InChI=1S/C13H17BN2O2.C12H24B2O4.C12H12N2O2.C7H5BrN2.C7H12O2/c1-9-6-7-10(11(8-15)16-9)14-17-12(2,3)13(4,5)18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-9(8(2)15)10-6-7-11(16-4)14-12(10)13-3;1-5-2-3-6(8)7(4-9)10-5;1-4-9-5-6(2)7(3)8/h6-7H,1-5H3;1-8H3;5-7H,1-2,4H3;2-3H,1H3;5H,4H2,1-3H3/b;;9-5+;;6-5+.
What are the key properties of 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1039.49 g/mol, XLogP of 9.98, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methylpyridine-2-carbonitrile;(E)-4-ethoxy-3-methylbut-3-en-2-one;(Z)-3-(2-isocyano-6-methoxy-3-pyridinyl)pent-3-en-2-one;6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157349718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).