2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride

C21H15ClN2O4 — CID 135882421

IUPAC2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(-c3cc(O)ccc3O)cc(-c3ccccc3)c2c1
InChIInChI=1S/C21H14N2O4.ClH/c24-15-7-9-21(25)18(11-15)20-12-16(13-4-2-1-3-5-13)17-10-14(23(26)27)6-8-19(17)22-20;/h1-12,24-25H;1H
InChIKeyUFKQLRZLBACGJI-UHFFFAOYSA-N
MW394.81 g/mol
LogP5.31
Rot. Bonds3

About 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride

2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride (PubChem CID 135882421) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride
PubChem CID135882421
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(-c3cc(O)ccc3O)cc(-c3ccccc3)c2c1
InChIInChI=1S/C21H14N2O4.ClH/c24-15-7-9-21(25)18(11-15)20-12-16(13-4-2-1-3-5-13)17-10-14(23(26)27)6-8-19(17)22-20;/h1-12,24-25H;1H
InChIKeyUFKQLRZLBACGJI-UHFFFAOYSA-N
XLogP5.31
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.81
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
2-(6-nitro-4-phenylquinolin-2-yl)-1,3-thiazole
CID 166203216
2-(2-fluoro-4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 4879276
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
6-methyl-2-(1-methyl-5-nitrobenzimidazol-2-yl)-4-phenylquinoline
CID 10363212
2,4-diphenylquinolin-7-ol
CID 137317331
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride (CID 135882421) is 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride is Cl.O=[N+]([O-])c1ccc2nc(-c3cc(O)ccc3O)cc(-c3ccccc3)c2c1.
What is the InChIKey of 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride?
The InChIKey is UFKQLRZLBACGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4.ClH/c24-15-7-9-21(25)18(11-15)20-12-16(13-4-2-1-3-5-13)17-10-14(23(26)27)6-8-19(17)22-20;/h1-12,24-25H;1H.
What are the key properties of 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride?
2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride has a molecular weight of 394.81 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 135882421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).