2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid

C22H20BClN4O6 — CID 157102788

IUPAC2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid
SMILESO=[N+]([O-])c1ccc(Cl)nc1.OB(O)c1ccccc1.[O-][NH+](O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C11H10N2O2.C6H7BO2.C5H3ClN2O2/c14-13(15)10-6-7-11(12-8-10)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/h1-8,13-14H;1-5,8-9H;1-3H
InChIKeyAFYMYNQWCVWNRJ-UHFFFAOYSA-N
MW482.69 g/mol
LogP2.16
Rot. Bonds4

About 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid

2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid (PubChem CID 157102788) has the molecular formula C22H20BClN4O6 and a molecular weight of 482.69 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid
PubChem CID157102788
Molecular FormulaC22H20BClN4O6
Molecular Weight482.69 g/mol
Exact Mass482.12
IUPAC Name2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid
SMILESO=[N+]([O-])c1ccc(Cl)nc1.OB(O)c1ccccc1.[O-][NH+](O)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C11H10N2O2.C6H7BO2.C5H3ClN2O2/c14-13(15)10-6-7-11(12-8-10)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/h1-8,13-14H;1-5,8-9H;1-3H
InChIKeyAFYMYNQWCVWNRJ-UHFFFAOYSA-N
XLogP2.16
TPSA157.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

1-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
7-chloro-N-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
CID 52946121
7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52949780
2-(4-Chlorophenyl)-3-nitropyridine
CID 2763866
6'-Chloro-5'-nitro-3-trifluoromethyl[2,3']bipyridinyl
CID 22030137
3'-Chloro-2-(2-fluorophenyl)-5-nitro-3,4'-bipyridin-6-amine
CID 66870489
5-(2-Amino-5-chloro-4-pyridinyl)-6-(2-fluorophenyl)-3-nitropyridin-2-amine
CID 66870490
[2-(5-Chloro-2-fluoro-phenyl)-quinolin-4-yl]-(3-nitro-pyridin-4-yl)-amine
CID 67173069
N-(2-chloro-3-pyridinyl)-2-(4-fluorophenyl)-1-(1-oxidopyridin-1-ium-4-yl)ethanimine
CID 87452090
2-(2-Chloro-4-fluorophenyl)-3-(4-nitrophenyl)pyrazine
CID 126529025
2-(4-Chloro-2-fluorophenyl)-3-(4-nitrophenyl)pyrazine
CID 126529121
2-(2-Chloro-4-fluorophenyl)-3-(2-nitrophenyl)pyrazine
CID 126530401

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid?
The IUPAC name of 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid (CID 157102788) is 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid.
What is the SMILES notation for 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid?
The canonical SMILES for 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid is O=[N+]([O-])c1ccc(Cl)nc1.OB(O)c1ccccc1.[O-][NH+](O)c1ccc(-c2ccccc2)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid?
The InChIKey is AFYMYNQWCVWNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2.C6H7BO2.C5H3ClN2O2/c14-13(15)10-6-7-11(12-8-10)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/h1-8,13-14H;1-5,8-9H;1-3H.
What are the key properties of 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid?
2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid has a molecular weight of 482.69 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid is sourced from PubChem (CID 157102788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).