3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate

C17H15Br2N3O3 — CID 159668255

IUPAC3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(Br)c1.Cc1cc(C(=O)CC#N)cc(Br)n1
InChIInChI=1S/C9H7BrN2O.C8H8BrNO2/c1-6-4-7(5-9(10)12-6)8(13)2-3-11;1-5-3-6(8(11)12-2)4-7(9)10-5/h4-5H,2H2,1H3;3-4H,1-2H3
InChIKeyMTRPHVRIIWUJDH-UHFFFAOYSA-N
MW469.13 g/mol
LogP4.19
Rot. Bonds3

About 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate

3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate (PubChem CID 159668255) has the molecular formula C17H15Br2N3O3 and a molecular weight of 469.13 g/mol. Its IUPAC name is 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Name3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate
PubChem CID159668255
Molecular FormulaC17H15Br2N3O3
Molecular Weight469.13 g/mol
Exact Mass466.95
IUPAC Name3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(Br)c1.Cc1cc(C(=O)CC#N)cc(Br)n1
InChIInChI=1S/C9H7BrN2O.C8H8BrNO2/c1-6-4-7(5-9(10)12-6)8(13)2-3-11;1-5-3-6(8(11)12-2)4-7(9)10-5/h4-5H,2H2,1H3;3-4H,1-2H3
InChIKeyMTRPHVRIIWUJDH-UHFFFAOYSA-N
XLogP4.19
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.13
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-6-morpholin-4-ylpyridine-4-carboxylate;3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)-3-oxopropanenitrile
CID 158591232
methyl 2-(cyanomethyl)-6-methylpyridine-4-carboxylate
CID 55267491
methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
CID 146356427
methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
CID 141487204
2-bromo-6-methylpyridine-4-carbohydrazide
CID 45117000
methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 2759833
methyl 2-(methoxymethyl)-6-methylpyridine-4-carboxylate
CID 118905736
2-bromo-6-methylpyridine-4-carboxamide
CID 87482032
ethane;methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 142241895
methyl 2-bromo-6-(difluoromethyl)pyridine-4-carboxylate
CID 130095241
3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate
CID 158631727
3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
CID 82414227

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate?
The IUPAC name of 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate (CID 159668255) is 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate.
What is the SMILES notation for 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate?
The canonical SMILES for 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(Br)c1.Cc1cc(C(=O)CC#N)cc(Br)n1.
What is the InChIKey of 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate?
The InChIKey is MTRPHVRIIWUJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O.C8H8BrNO2/c1-6-4-7(5-9(10)12-6)8(13)2-3-11;1-5-3-6(8(11)12-2)4-7(9)10-5/h4-5H,2H2,1H3;3-4H,1-2H3.
What are the key properties of 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate?
3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate has a molecular weight of 469.13 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 159668255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).