3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid

C36H34BBrN6O6 — CID 159192898

IUPAC3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid
SMILESCc1ncc(N)cc1-c1ccccc1.Cc1ncc([N+](=O)[O-])cc1-c1ccccc1.Cc1ncc([N+](=O)[O-])cc1Br.OB(O)c1ccccc1
InChIInChI=1S/C12H10N2O2.C12H12N2.C6H7BO2.C6H5BrN2O2/c1-9-12(10-5-3-2-4-6-10)7-11(8-13-9)14(15)16;1-9-12(7-11(13)8-14-9)10-5-3-2-4-6-10;8-7(9)6-4-2-1-3-5-6;1-4-6(7)2-5(3-8-4)9(10)11/h2-8H,1H3;2-8H,13H2,1H3;1-5,8-9H;2-3H,1H3
InChIKeyKOHUNAQKZVQGKA-UHFFFAOYSA-N
MW737.42 g/mol
LogP7.03
Rot. Bonds5

About 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid

3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid (PubChem CID 159192898) has the molecular formula C36H34BBrN6O6 and a molecular weight of 737.42 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid
PubChem CID159192898
Molecular FormulaC36H34BBrN6O6
Molecular Weight737.42 g/mol
Exact Mass736.18
IUPAC Name3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid
SMILESCc1ncc(N)cc1-c1ccccc1.Cc1ncc([N+](=O)[O-])cc1-c1ccccc1.Cc1ncc([N+](=O)[O-])cc1Br.OB(O)c1ccccc1
InChIInChI=1S/C12H10N2O2.C12H12N2.C6H7BO2.C6H5BrN2O2/c1-9-12(10-5-3-2-4-6-10)7-11(8-13-9)14(15)16;1-9-12(7-11(13)8-14-9)10-5-3-2-4-6-10;8-7(9)6-4-2-1-3-5-6;1-4-6(7)2-5(3-8-4)9(10)11/h2-8H,1H3;2-8H,13H2,1H3;1-5,8-9H;2-3H,1H3
InChIKeyKOHUNAQKZVQGKA-UHFFFAOYSA-N
XLogP7.03
TPSA191.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.42
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[(2S,3R)-4-nitro-1,3-diphenylbutan-2-yl]pyridine
CID 139121600
6-Bromo-4'-(4-nitrophenyl)-2,2':6',2"-terpyridine
CID 21195147
2-Bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
CID 157182020
6-[(4-Aminophenyl)methyl]pyridin-3-amine;ethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
CID 157232764
6-[(4-Aminophenyl)methyl]pyridin-3-amine;deuteriomethane;4-[(5-nitro-2-pyridinyl)methyl]aniline
CID 157387916
5-Bromo-2-phenylpyridine;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-phenylpyridine
CID 157430511
CID 157543614
CID 157543614
5-bromo-2-methyl-3-nitropyridine;2-[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]guanidine;N,N-dimethyl-3-(6-methyl-5-nitro-3-pyridinyl)prop-2-yn-1-amine;N,N-dimethylprop-2-yn-1-amine;methane
CID 157556874
N-hydroxy-6-phenylpyridin-3-amine oxide;6-phenylpyridin-3-amine
CID 157747390
5-Bromo-4-methyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 157757294
4-Bromo-3-nitropyridin-2-amine;(2-fluorophenyl)boronic acid;4-(2-fluorophenyl)-3-nitropyridin-2-amine;4-(2-fluorophenyl)pyridine-2,3-diamine;methane;methanol
CID 157849996
1-Bromo-4-nitrobenzene;methane;3-(4-nitrophenyl)pyridine;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid?
The IUPAC name of 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid (CID 159192898) is 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid?
The canonical SMILES for 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid is Cc1ncc(N)cc1-c1ccccc1.Cc1ncc([N+](=O)[O-])cc1-c1ccccc1.Cc1ncc([N+](=O)[O-])cc1Br.OB(O)c1ccccc1.
What is the InChIKey of 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid?
The InChIKey is KOHUNAQKZVQGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.C12H12N2.C6H7BO2.C6H5BrN2O2/c1-9-12(10-5-3-2-4-6-10)7-11(8-13-9)14(15)16;1-9-12(7-11(13)8-14-9)10-5-3-2-4-6-10;8-7(9)6-4-2-1-3-5-6;1-4-6(7)2-5(3-8-4)9(10)11/h2-8H,1H3;2-8H,13H2,1H3;1-5,8-9H;2-3H,1H3.
What are the key properties of 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid?
3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid has a molecular weight of 737.42 g/mol, XLogP of 7.03, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-nitropyridine;2-methyl-5-nitro-3-phenylpyridine;6-methyl-5-phenylpyridin-3-amine;phenylboronic acid is sourced from PubChem (CID 159192898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).