3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate

C47H55Br4N8O3+ — CID 158258064

IUPAC3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate
SMILESBrc1cccnc1.C.C.C.C.C.Cc1ccc(-c2cccnc2C#N)cc1.N#Cc1ncccc1-c1ccc(CBr)cc1.N#Cc1ncccc1Br.O.O.O[n+]1cccc(Br)c1
InChIInChI=1S/C13H9BrN2.C13H10N2.C6H3BrN2.C5H5BrNO.C5H4BrN.5CH4.2H2O/c14-8-10-3-5-11(6-4-10)12-2-1-7-16-13(12)9-15;1-10-4-6-11(7-5-10)12-3-2-8-15-13(12)9-14;7-5-2-1-3-9-6(5)4-8;6-5-2-1-3-7(8)4-5;6-5-2-1-3-7-4-5;;;;;;;/h1-7H,8H2;2-8H,1H3;1-3H;1-4,8H;1-4H;5*1H4;2*1H2/q;;;+1;;;;;;;;
InChIKeyGEVMNRNMBMUJOV-UHFFFAOYSA-N
MW1099.63 g/mol
LogP12.51
Rot. Bonds3

About 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate

3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate (PubChem CID 158258064) has the molecular formula C47H55Br4N8O3+ and a molecular weight of 1099.63 g/mol. Its IUPAC name is 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate.

Molecular Properties

Compound Name3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate
PubChem CID158258064
Molecular FormulaC47H55Br4N8O3+
Molecular Weight1099.63 g/mol
Exact Mass1095.11
IUPAC Name3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate
SMILESBrc1cccnc1.C.C.C.C.C.Cc1ccc(-c2cccnc2C#N)cc1.N#Cc1ncccc1-c1ccc(CBr)cc1.N#Cc1ncccc1Br.O.O.O[n+]1cccc(Br)c1
InChIInChI=1S/C13H9BrN2.C13H10N2.C6H3BrN2.C5H5BrNO.C5H4BrN.5CH4.2H2O/c14-8-10-3-5-11(6-4-10)12-2-1-7-16-13(12)9-15;1-10-4-6-11(7-5-10)12-3-2-8-15-13(12)9-14;7-5-2-1-3-9-6(5)4-8;6-5-2-1-3-7(8)4-5;6-5-2-1-3-7-4-5;;;;;;;/h1-7H,8H2;2-8H,1H3;1-3H;1-4,8H;1-4H;5*1H4;2*1H2/q;;;+1;;;;;;;;
InChIKeyGEVMNRNMBMUJOV-UHFFFAOYSA-N
XLogP12.51
TPSA210.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.63
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Cumene;5-fluoro-2-propan-2-ylpyridine;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 161480830
Cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 165092932
4-[4-(3,5-Dicyano-2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-2,6-dipyridin-4-ylpyridine-3,5-dicarbonitrile
CID 12060550
Tris(2-(3-bromophenyl)pyridine);gold(3+);2-phenylpyridine
CID 17836220
2-(6-Bromo-2-pyridinyl)-4-[4-[2-(6-bromo-2-pyridinyl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-6-pyridin-2-ylpyridine
CID 23726673
4-(3-Bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 59629361
3-Bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile
CID 67550570
6-[1-(6-Bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]pyridine-2-carbonitrile
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2,4,6-Tris(2,6-dipyridin-2-ylphenyl)benzene-1,3,5-tricarbonitrile
CID 88948040
2-(6-Bromo-2-pyridinyl)-4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-pyridin-2-ylpyridine
CID 89798491
5-[5-[3-[6-[(1E,3E)-4-cyano-1-(methylideneamino)penta-1,3-dien-2-yl]-3-pyridinyl]-5-[6-(5-cyano-3-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-3-carbonitrile
CID 126541965
4-[3-Bromo-4-[6-[6-[4-(2-bromophenyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]-2,6-bis[5-(2-bromophenyl)-2-pyridinyl]pyridine
CID 134313306

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate?
The IUPAC name of 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate (CID 158258064) is 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate.
What is the SMILES notation for 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate?
The canonical SMILES for 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate is Brc1cccnc1.C.C.C.C.C.Cc1ccc(-c2cccnc2C#N)cc1.N#Cc1ncccc1-c1ccc(CBr)cc1.N#Cc1ncccc1Br.O.O.O[n+]1cccc(Br)c1.
What is the InChIKey of 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate?
The InChIKey is GEVMNRNMBMUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2.C13H10N2.C6H3BrN2.C5H5BrNO.C5H4BrN.5CH4.2H2O/c14-8-10-3-5-11(6-4-10)12-2-1-7-16-13(12)9-15;1-10-4-6-11(7-5-10)12-3-2-8-15-13(12)9-14;7-5-2-1-3-9-6(5)4-8;6-5-2-1-3-7(8)4-5;6-5-2-1-3-7-4-5;;;;;;;/h1-7H,8H2;2-8H,1H3;1-3H;1-4,8H;1-4H;5*1H4;2*1H2/q;;;+1;;;;;;;;.
What are the key properties of 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate?
3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate has a molecular weight of 1099.63 g/mol, XLogP of 12.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate is sourced from PubChem (CID 158258064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).