4-nitro-2-(quinolin-8-yliminomethyl)phenol

C32H22N6O6 — CID 139079358

IUPAC4-nitro-2-(quinolin-8-yliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1.O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1
InChIInChI=1S/2C16H11N3O3/c2*20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h2*1-10,20H/b2*18-10+
InChIKeyLBBWPILBCJTSJG-IGJPJNRDSA-N
MW586.56 g/mol
LogP7.20
Rot. Bonds6

About 4-nitro-2-(quinolin-8-yliminomethyl)phenol

4-nitro-2-(quinolin-8-yliminomethyl)phenol (PubChem CID 139079358) has the molecular formula C32H22N6O6 and a molecular weight of 586.56 g/mol. Its IUPAC name is 4-nitro-2-(quinolin-8-yliminomethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(quinolin-8-yliminomethyl)phenol
PubChem CID139079358
Molecular FormulaC32H22N6O6
Molecular Weight586.56 g/mol
Exact Mass586.16
IUPAC Name4-nitro-2-(quinolin-8-yliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1.O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1
InChIInChI=1S/2C16H11N3O3/c2*20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h2*1-10,20H/b2*18-10+
InChIKeyLBBWPILBCJTSJG-IGJPJNRDSA-N
XLogP7.20
TPSA177.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

8-Nitroquinolin-5-ol
CID 5297354
1-Ethyl-2-[2-(2-hydroxy-5-nitro-phenyl)-vinyl]-quinolinium
CID 24746867
2-[[3-[(7-Methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol
CID 46905074
8-Nitroquinolin-6-ol
CID 226259
4-nitro-2-[(E)-(6-quinolinylimino)methyl]phenol
CID 3841915
4-nitro-2-[(E)-(quinolin-5-ylimino)methyl]phenol
CID 5166286
2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
CID 118736710
2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide
CID 118736712
4-[(5,7-Dinitroquinolin-8-yl)amino]phenol
CID 5030546
Phenol,2-[(3-quinolinylimino)methyl]-
CID 270353
4-Nitro-2-(quinolin-8-yliminomethyl)-phenol
CID 796535
N-(2-hydroxybenzylidene)-8-aminoquinoline
CID 4863480

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
The IUPAC name of 4-nitro-2-(quinolin-8-yliminomethyl)phenol (CID 139079358) is 4-nitro-2-(quinolin-8-yliminomethyl)phenol.
What is the SMILES notation for 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
The canonical SMILES for 4-nitro-2-(quinolin-8-yliminomethyl)phenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1.O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1.
What is the InChIKey of 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
The InChIKey is LBBWPILBCJTSJG-IGJPJNRDSA-N. The full InChI is InChI=1S/2C16H11N3O3/c2*20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h2*1-10,20H/b2*18-10+.
What are the key properties of 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
4-nitro-2-(quinolin-8-yliminomethyl)phenol has a molecular weight of 586.56 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(quinolin-8-yliminomethyl)phenol is sourced from PubChem (CID 139079358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).