4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol

C17H13N3O6 — CID 139089084

IUPAC4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1.O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C12H9NO3.C5H4N2O3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16;8-6-3-1-5(2-4-6)7(9)10/h1-8,14H;1-4H
InChIKeyXJTIYGKMBJZWTI-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.20
Rot. Bonds3

About 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol

4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol (PubChem CID 139089084) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol.

Molecular Properties

Compound Name4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol
PubChem CID139089084
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1.O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C12H9NO3.C5H4N2O3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16;8-6-3-1-5(2-4-6)7(9)10/h1-8,14H;1-4H
InChIKeyXJTIYGKMBJZWTI-UHFFFAOYSA-N
XLogP3.20
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
calcium;hydride;4-nitrophenol
CID 173414286
4-methylphenol;4-nitrophenol
CID 68529378
3-(4-nitrophenyl)phenol
CID 15743438
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057
4-nitrophenol;propan-2-one
CID 18924338
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
CID 139075544
zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate
CID 139183959
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol?
The IUPAC name of 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol (CID 139089084) is 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol.
What is the SMILES notation for 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol?
The canonical SMILES for 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol is O=[N+]([O-])c1cc[n+]([O-])cc1.O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol?
The InChIKey is XJTIYGKMBJZWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3.C5H4N2O3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16;8-6-3-1-5(2-4-6)7(9)10/h1-8,14H;1-4H.
What are the key properties of 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol?
4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol has a molecular weight of 355.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol is sourced from PubChem (CID 139089084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).