2,4-dinitrophenolate;pyridin-1-ium-4-ol

C11H9N3O6 — CID 162625194

IUPAC2,4-dinitrophenolate;pyridin-1-ium-4-ol
SMILESO=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1.Oc1cc[nH+]cc1
InChIInChI=1S/C6H4N2O5.C5H5NO/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;7-5-1-3-6-4-2-5/h1-3,9H;1-4H,(H,6,7)
InChIKeyLXUPSIZMFCEKFG-UHFFFAOYSA-N
MW279.21 g/mol
LogP0.78
Rot. Bonds2

About 2,4-dinitrophenolate;pyridin-1-ium-4-ol

2,4-dinitrophenolate;pyridin-1-ium-4-ol (PubChem CID 162625194) has the molecular formula C11H9N3O6 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2,4-dinitrophenolate;pyridin-1-ium-4-ol.

Molecular Properties

Compound Name2,4-dinitrophenolate;pyridin-1-ium-4-ol
PubChem CID162625194
Molecular FormulaC11H9N3O6
Molecular Weight279.21 g/mol
Exact Mass279.05
IUPAC Name2,4-dinitrophenolate;pyridin-1-ium-4-ol
SMILESO=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1.Oc1cc[nH+]cc1
InChIInChI=1S/C6H4N2O5.C5H5NO/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;7-5-1-3-6-4-2-5/h1-3,9H;1-4H,(H,6,7)
InChIKeyLXUPSIZMFCEKFG-UHFFFAOYSA-N
XLogP0.78
TPSA143.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-nitrophenolate
CID 36690956
azane;2,4-dinitrophenol;hydrate
CID 174664401
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
4-nitrophenol
CID 88714583
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
4-nitrophenol;phosphane
CID 157153413
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
2-(3-nitro-4-oxidophenyl)acetate
CID 7058138
calcium;hydride;4-nitrophenol
CID 173414286
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitrophenolate;pyridin-1-ium-4-ol?
The IUPAC name of 2,4-dinitrophenolate;pyridin-1-ium-4-ol (CID 162625194) is 2,4-dinitrophenolate;pyridin-1-ium-4-ol.
What is the SMILES notation for 2,4-dinitrophenolate;pyridin-1-ium-4-ol?
The canonical SMILES for 2,4-dinitrophenolate;pyridin-1-ium-4-ol is O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1.Oc1cc[nH+]cc1.
What is the InChIKey of 2,4-dinitrophenolate;pyridin-1-ium-4-ol?
The InChIKey is LXUPSIZMFCEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5.C5H5NO/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;7-5-1-3-6-4-2-5/h1-3,9H;1-4H,(H,6,7).
What are the key properties of 2,4-dinitrophenolate;pyridin-1-ium-4-ol?
2,4-dinitrophenolate;pyridin-1-ium-4-ol has a molecular weight of 279.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitrophenolate;pyridin-1-ium-4-ol is sourced from PubChem (CID 162625194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).