6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium

C22H15ClN4O5 — CID 160843458

IUPAC6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cl)nc1-c1ccccc1.O=[N+]([O-])c1ccc[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C11H7ClN2O2.C11H8N2O3/c12-10-7-6-9(14(15)16)11(13-10)8-4-2-1-3-5-8;14-12-8-4-7-10(13(15)16)11(12)9-5-2-1-3-6-9/h1-7H;1-8H
InChIKeySIIHVSQGPZLJAQ-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.21
Rot. Bonds4

About 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium

6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium (PubChem CID 160843458) has the molecular formula C22H15ClN4O5 and a molecular weight of 450.84 g/mol. Its IUPAC name is 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium.

Molecular Properties

Compound Name6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium
PubChem CID160843458
Molecular FormulaC22H15ClN4O5
Molecular Weight450.84 g/mol
Exact Mass450.07
IUPAC Name6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cl)nc1-c1ccccc1.O=[N+]([O-])c1ccc[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C11H7ClN2O2.C11H8N2O3/c12-10-7-6-9(14(15)16)11(13-10)8-4-2-1-3-5-8;14-12-8-4-7-10(13(15)16)11(12)9-5-2-1-3-6-9/h1-7H;1-8H
InChIKeySIIHVSQGPZLJAQ-UHFFFAOYSA-N
XLogP5.21
TPSA126.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-8-nitroquinoline
CID 610440
6-Phenyl-8-(3-nitrophenyl)-1,7-naphthyridine
CID 10711281
2-(4-Chloro-3-nitrophenyl)quinoxaline
CID 820332
4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24896769
8-(2,6-Dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24900230
8-(2-Chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24900232
4'-(4-Chlorophenyl)-2,2':6',2''-terpyridine
CID 10871645
6-Allyl-8-(3-nitro-phenyl)-[1,7]naphthyridine
CID 10661230
4-(2-Chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 56834671
8-[4-(4-Chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline
CID 2868660
4,6-Dichloro-3-nitroquinoline
CID 10681670
4-Chloro-3-nitroquinoline
CID 11275808

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium?
The IUPAC name of 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium (CID 160843458) is 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium.
What is the SMILES notation for 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium?
The canonical SMILES for 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium is O=[N+]([O-])c1ccc(Cl)nc1-c1ccccc1.O=[N+]([O-])c1ccc[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium?
The InChIKey is SIIHVSQGPZLJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2.C11H8N2O3/c12-10-7-6-9(14(15)16)11(13-10)8-4-2-1-3-5-8;14-12-8-4-7-10(13(15)16)11(12)9-5-2-1-3-6-9/h1-7H;1-8H.
What are the key properties of 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium?
6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium has a molecular weight of 450.84 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitro-2-phenylpyridine;3-nitro-1-oxido-2-phenylpyridin-1-ium is sourced from PubChem (CID 160843458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).