ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol

C14H14N2O6 — CID 174888100

IUPACethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
SMILESCC.O=[N+]([O-])c1ccc(O)c(-c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C12H8N2O6.C2H6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16;1-2/h1-6,15-16H;1-2H3
InChIKeyWBWQCRNGFYRSRR-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.61
Rot. Bonds3

About ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol

ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol (PubChem CID 174888100) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol.

Molecular Properties

Compound Nameethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
PubChem CID174888100
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Nameethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
SMILESCC.O=[N+]([O-])c1ccc(O)c(-c2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C12H8N2O6.C2H6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16;1-2/h1-6,15-16H;1-2H3
InChIKeyWBWQCRNGFYRSRR-UHFFFAOYSA-N
XLogP3.61
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

2-(4-bromophenyl)-4-nitrophenol
CID 15039807
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
2-bromo-5-nitrophenol;ethane
CID 177010307
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
CID 137048656
potassium 2-chloro-4-nitrophenol
CID 71150199
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol?
The IUPAC name of ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol (CID 174888100) is ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol.
What is the SMILES notation for ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol?
The canonical SMILES for ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol is CC.O=[N+]([O-])c1ccc(O)c(-c2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol?
The InChIKey is WBWQCRNGFYRSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6.C2H6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16;1-2/h1-6,15-16H;1-2H3.
What are the key properties of ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol?
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol has a molecular weight of 306.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol is sourced from PubChem (CID 174888100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).