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

C37H44BBrN6O6 — CID 158615116

IUPAC2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
SMILESC.C.C.C.Nc1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(Br)nc1.OB(O)c1ccccc1
InChIInChI=1S/C11H8N2O2.C11H10N2.C6H7BO2.C5H3BrN2O2.4CH4/c14-13(15)10-6-7-11(12-8-10)9-4-2-1-3-5-9;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-5-2-1-4(3-7-5)8(9)10;;;;/h1-8H;1-8H,12H2;1-5,8-9H;1-3H;4*1H4
InChIKeyHXHIWFIGBMDWFD-UHFFFAOYSA-N
MW759.51 g/mol
LogP8.65
Rot. Bonds5

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

2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine (PubChem CID 158615116) has the molecular formula C37H44BBrN6O6 and a molecular weight of 759.51 g/mol. Its IUPAC name is 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine.

Molecular Properties

Compound Name2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
PubChem CID158615116
Molecular FormulaC37H44BBrN6O6
Molecular Weight759.51 g/mol
Exact Mass758.26
IUPAC Name2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
SMILESC.C.C.C.Nc1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(Br)nc1.OB(O)c1ccccc1
InChIInChI=1S/C11H8N2O2.C11H10N2.C6H7BO2.C5H3BrN2O2.4CH4/c14-13(15)10-6-7-11(12-8-10)9-4-2-1-3-5-9;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-5-2-1-4(3-7-5)8(9)10;;;;/h1-8H;1-8H,12H2;1-5,8-9H;1-3H;4*1H4
InChIKeyHXHIWFIGBMDWFD-UHFFFAOYSA-N
XLogP8.65
TPSA191.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.51
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

2-Bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 161410758
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-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid
CID 157102788
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
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
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
3-Benzyl-5-nitropyridine;5-benzylpyridin-3-amine;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-bromo-5-nitropyridine;methane
CID 157859539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
The IUPAC name of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine (CID 158615116) is 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine.
What is the SMILES notation for 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
The canonical SMILES for 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine is C.C.C.C.Nc1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(-c2ccccc2)nc1.O=[N+]([O-])c1ccc(Br)nc1.OB(O)c1ccccc1.
What is the InChIKey of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
The InChIKey is HXHIWFIGBMDWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2.C11H10N2.C6H7BO2.C5H3BrN2O2.4CH4/c14-13(15)10-6-7-11(12-8-10)9-4-2-1-3-5-9;12-10-6-7-11(13-8-10)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-5-2-1-4(3-7-5)8(9)10;;;;/h1-8H;1-8H,12H2;1-5,8-9H;1-3H;4*1H4.
What are the key properties of 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine?
2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine has a molecular weight of 759.51 g/mol, XLogP of 8.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine is sourced from PubChem (CID 158615116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).