6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate

C20H13N3O3 — CID 12758288

IUPAC6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate
SMILESO=[N+]([O-])c1ccc2nc([O-])c(-[n+]3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H13N3O3/c24-20-19(22-11-5-2-6-12-22)18(14-7-3-1-4-8-14)16-13-15(23(25)26)9-10-17(16)21-20/h1-13H
InChIKeyGJSXLCQJYBQJAS-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.16
Rot. Bonds3

About 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate

6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate (PubChem CID 12758288) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate.

Molecular Properties

Compound Name6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate
PubChem CID12758288
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate
SMILESO=[N+]([O-])c1ccc2nc([O-])c(-[n+]3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C20H13N3O3/c24-20-19(22-11-5-2-6-12-22)18(14-7-3-1-4-8-14)16-13-15(23(25)26)9-10-17(16)21-20/h1-13H
InChIKeyGJSXLCQJYBQJAS-UHFFFAOYSA-N
XLogP3.16
TPSA82.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-iodo-6-nitro-4-phenylquinoline
CID 101498418
1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone
CID 4014836
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
CID 8967158
3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
CID 8967144
6-nitro-3-phenyl-1,2,4-benzotriazine
CID 71332130
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
4-bromo-6-nitro-3-phenylcinnoline
CID 15194096
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate?
The IUPAC name of 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate (CID 12758288) is 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate.
What is the SMILES notation for 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate?
The canonical SMILES for 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate is O=[N+]([O-])c1ccc2nc([O-])c(-[n+]3ccccc3)c(-c3ccccc3)c2c1.
What is the InChIKey of 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate?
The InChIKey is GJSXLCQJYBQJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-20-19(22-11-5-2-6-12-22)18(14-7-3-1-4-8-14)16-13-15(23(25)26)9-10-17(16)21-20/h1-13H.
What are the key properties of 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate?
6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate has a molecular weight of 343.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate is sourced from PubChem (CID 12758288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).