dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline

C34H29K2N7O12 — CID 159414882

IUPACdipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline
SMILESNc1cccc(Oc2cccnc2)c1.O=CO[O-].O=[N+]([O-])c1cccc(Oc2cccnc2)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.Oc1cccnc1.[H-].[K+].[K+]
InChIInChI=1S/C11H8N2O3.C11H10N2O.C6H4N2O4.C5H5NO.CH2O3.2K.H/c14-13(15)9-3-1-4-10(7-9)16-11-5-2-6-12-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;9-7(10)5-2-1-3-6(4-5)8(11)12;7-5-2-1-3-6-4-5;2-1-4-3;;;/h1-8H;1-8H,12H2;1-4H;1-4,7H;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyAUATUWLMOIDHJD-UHFFFAOYSA-M
MW805.84 g/mol
LogP0.08
Rot. Bonds8

About dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline

dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline (PubChem CID 159414882) has the molecular formula C34H29K2N7O12 and a molecular weight of 805.84 g/mol. Its IUPAC name is dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline.

Molecular Properties

Compound Namedipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline
PubChem CID159414882
Molecular FormulaC34H29K2N7O12
Molecular Weight805.84 g/mol
Exact Mass805.11
IUPAC Namedipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline
SMILESNc1cccc(Oc2cccnc2)c1.O=CO[O-].O=[N+]([O-])c1cccc(Oc2cccnc2)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.Oc1cccnc1.[H-].[K+].[K+]
InChIInChI=1S/C11H8N2O3.C11H10N2O.C6H4N2O4.C5H5NO.CH2O3.2K.H/c14-13(15)9-3-1-4-10(7-9)16-11-5-2-6-12-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;9-7(10)5-2-1-3-6(4-5)8(11)12;7-5-2-1-3-6-4-5;2-1-4-3;;;/h1-8H;1-8H,12H2;1-4H;1-4,7H;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyAUATUWLMOIDHJD-UHFFFAOYSA-M
XLogP0.08
TPSA282.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol
CID 161086113
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
3-methyl-5-(3-nitrophenoxy)pyridine
CID 23023073
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde
CID 161288821
3-[(6-nitro-3-pyridinyl)oxy]phenol
CID 114997816
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80870461
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
methyl 5-(3-nitrophenoxy)pyridine-2-carboxylate
CID 58968821
3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
dipotassium;4-(3-aminophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrimidin-2-amine;deuterio(fluoro)methane;bis(2,5-dichloro-4-(3-nitrophenoxy)pyrimidine);hydride;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol;oxido formate;2,4,5-trichloropyrimidine
CID 158626194

Frequently Asked Questions

What is the IUPAC name of dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline?
The IUPAC name of dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline (CID 159414882) is dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline.
What is the SMILES notation for dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline?
The canonical SMILES for dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline is Nc1cccc(Oc2cccnc2)c1.O=CO[O-].O=[N+]([O-])c1cccc(Oc2cccnc2)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.Oc1cccnc1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline?
The InChIKey is AUATUWLMOIDHJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N2O3.C11H10N2O.C6H4N2O4.C5H5NO.CH2O3.2K.H/c14-13(15)9-3-1-4-10(7-9)16-11-5-2-6-12-8-11;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;9-7(10)5-2-1-3-6(4-5)8(11)12;7-5-2-1-3-6-4-5;2-1-4-3;;;/h1-8H;1-8H,12H2;1-4H;1-4,7H;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline?
dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline has a molecular weight of 805.84 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline is sourced from PubChem (CID 159414882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).