2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid

C20H16BClN6O6 — CID 157142554

IUPAC2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid
SMILESO=[N+]([O-])c1ccnc(-c2cccnc2)c1.O=[N+]([O-])c1ccnc(Cl)c1.OB(O)c1cccnc1
InChIInChI=1S/C10H7N3O2.C5H6BNO2.C5H3ClN2O2/c14-13(15)9-3-5-12-10(6-9)8-2-1-4-11-7-8;8-6(9)5-2-1-3-7-4-5;6-5-3-4(8(9)10)1-2-7-5/h1-7H;1-4,8-9H;1-3H
InChIKeyAKIUGHSOOQPDAS-UHFFFAOYSA-N
MW482.65 g/mol
LogP2.46
Rot. Bonds4

About 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid

2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid (PubChem CID 157142554) has the molecular formula C20H16BClN6O6 and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid
PubChem CID157142554
Molecular FormulaC20H16BClN6O6
Molecular Weight482.65 g/mol
Exact Mass482.09
IUPAC Name2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid
SMILESO=[N+]([O-])c1ccnc(-c2cccnc2)c1.O=[N+]([O-])c1ccnc(Cl)c1.OB(O)c1cccnc1
InChIInChI=1S/C10H7N3O2.C5H6BNO2.C5H3ClN2O2/c14-13(15)9-3-5-12-10(6-9)8-2-1-4-11-7-8;8-6(9)5-2-1-3-7-4-5;6-5-3-4(8(9)10)1-2-7-5/h1-7H;1-4,8-9H;1-3H
InChIKeyAKIUGHSOOQPDAS-UHFFFAOYSA-N
XLogP2.46
TPSA178.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-Chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159249467
2,6-Dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159289811
2-Chloro-4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2-fluoro-4-isocyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine
CID 161729387
5-Methyl-2-[6-(5-methyl-4-nitro-1-oxidopyridin-1-ium-2-yl)-2-pyridinyl]-4-nitro-1-oxidopyridin-1-ium
CID 59053014
5-Methyl-2-[6-(5-methyl-4-nitro-2-pyridinyl)-2-pyridinyl]-4-nitropyridine
CID 59053136
4'-Nitroterpyridine
CID 154926287
2-Chloro-6-(5-fluoro-3-pyridinyl)-4-nitropyridine
CID 108348767
2-Chloro-6-(3-fluoro-4-pyridinyl)-4-nitropyridine
CID 108348867
2-Chloro-4-nitro-6-[4-(trifluoromethyl)-3-pyridinyl]pyridine
CID 108348891
4-Chloro-2-(1,2,2-tripyridin-2-ylethyl)pyridine
CID 11552492
4-Chloro-2-[2-(4-chloro-2-pyridinyl)-1,2-dipyridin-2-ylethyl]pyridine
CID 57794995
4-Chloro-2-(1-pyridin-2-yl-2,2-dipyridin-3-ylethyl)pyridine
CID 57795081

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid?
The IUPAC name of 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid (CID 157142554) is 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid.
What is the SMILES notation for 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid?
The canonical SMILES for 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid is O=[N+]([O-])c1ccnc(-c2cccnc2)c1.O=[N+]([O-])c1ccnc(Cl)c1.OB(O)c1cccnc1.
What is the InChIKey of 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid?
The InChIKey is AKIUGHSOOQPDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2.C5H6BNO2.C5H3ClN2O2/c14-13(15)9-3-5-12-10(6-9)8-2-1-4-11-7-8;8-6(9)5-2-1-3-7-4-5;6-5-3-4(8(9)10)1-2-7-5/h1-7H;1-4,8-9H;1-3H.
What are the key properties of 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid?
2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid has a molecular weight of 482.65 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid is sourced from PubChem (CID 157142554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).