4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid

C22H18BClN4O6 — CID 158386334

IUPAC4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid
SMILESO=[N+]([O-])c1cnccc1-c1ccccc1.O=[N+]([O-])c1cnccc1Cl.OB(O)c1ccccc1
InChIInChI=1S/C11H8N2O2.C6H7BO2.C5H3ClN2O2/c14-13(15)11-8-12-7-6-10(11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-7-3-5(4)8(9)10/h1-8H;1-5,8-9H;1-3H
InChIKeyGWKMNRZTODBAEM-UHFFFAOYSA-N
MW480.67 g/mol
LogP3.67
Rot. Bonds4

About 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid

4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid (PubChem CID 158386334) has the molecular formula C22H18BClN4O6 and a molecular weight of 480.67 g/mol. Its IUPAC name is 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid.

Molecular Properties

Compound Name4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid
PubChem CID158386334
Molecular FormulaC22H18BClN4O6
Molecular Weight480.67 g/mol
Exact Mass480.10
IUPAC Name4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid
SMILESO=[N+]([O-])c1cnccc1-c1ccccc1.O=[N+]([O-])c1cnccc1Cl.OB(O)c1ccccc1
InChIInChI=1S/C11H8N2O2.C6H7BO2.C5H3ClN2O2/c14-13(15)11-8-12-7-6-10(11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-7-3-5(4)8(9)10/h1-8H;1-5,8-9H;1-3H
InChIKeyGWKMNRZTODBAEM-UHFFFAOYSA-N
XLogP3.67
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-Chloro-5-nitro-3-phenylpyridine
CID 46314698
but-(2E)-en-1,4-diyl-1,1'-bis(4-(4-nitrobenzyl)-pyridinium) dibromide (11)
CID 129010809
2-Chloro-4-cyclohex-2-enyl-3-nitro-pyridine
CID 23659336
2-Fluoro-5-(5-nitro-6-phenylpyridin-3-yl)pyridine
CID 71059621
2-Fluoro-5-nitro-6-phenyl-3-pyridin-3-ylpyridine
CID 90024371
2-Chloro-4-(2-fluorophenyl)-3-nitropyridine
CID 141683762
2-Chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 161309463
2-Chloro-3-fluoro-4-[(4-methyl-5-nitro-3-pyridinyl)methyl]pyridine
CID 174161498
2,4-Bis(4-nitrophenyl)-6-pyridin-2-ylpyridine
CID 102493601
Triphenyl-3-nitropyridine
CID 129784272
5-Nitro-2,4-diphenylpyridine
CID 134841572
3-Nitro-2,4-diphenylpyridine
CID 134841573

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid?
The IUPAC name of 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid (CID 158386334) is 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid.
What is the SMILES notation for 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid?
The canonical SMILES for 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid is O=[N+]([O-])c1cnccc1-c1ccccc1.O=[N+]([O-])c1cnccc1Cl.OB(O)c1ccccc1.
What is the InChIKey of 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid?
The InChIKey is GWKMNRZTODBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2.C6H7BO2.C5H3ClN2O2/c14-13(15)11-8-12-7-6-10(11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-7-3-5(4)8(9)10/h1-8H;1-5,8-9H;1-3H.
What are the key properties of 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid?
4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid has a molecular weight of 480.67 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitropyridine;3-nitro-4-phenylpyridine;phenylboronic acid is sourced from PubChem (CID 158386334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).