4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol

C16H16N2O6 — CID 139610575

IUPAC4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
SMILESCCC(C)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6/c1-3-16(2,10-4-6-14(19)12(8-10)17(21)22)11-5-7-15(20)13(9-11)18(23)24/h4-9,19-20H,3H2,1-2H3
InChIKeyZRUCJBMSYWCLEG-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.63
Rot. Bonds5

About 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol

4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol (PubChem CID 139610575) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
PubChem CID139610575
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
SMILESCCC(C)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6/c1-3-16(2,10-4-6-14(19)12(8-10)17(21)22)11-5-7-15(20)13(9-11)18(23)24/h4-9,19-20H,3H2,1-2H3
InChIKeyZRUCJBMSYWCLEG-UHFFFAOYSA-N
XLogP3.63
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.63
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

4-[2-[4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]phenyl]propan-2-yl]-2-nitrophenol
CID 19356840
4-(ethylamino)-2-nitrophenol
CID 57133971
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol
CID 141179078
4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
azane;2,4-dinitrophenol;hydrate
CID 174664401
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
4-[(Z)-1-methylsulfanylbut-1-enyl]-2-nitrophenol
CID 143213470
2-nitro-4-octadecylphenol
CID 19847264
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 61123919

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol?
The IUPAC name of 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol (CID 139610575) is 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol.
What is the SMILES notation for 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol?
The canonical SMILES for 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol is CCC(C)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol?
The InChIKey is ZRUCJBMSYWCLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-3-16(2,10-4-6-14(19)12(8-10)17(21)22)11-5-7-15(20)13(9-11)18(23)24/h4-9,19-20H,3H2,1-2H3.
What are the key properties of 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol?
4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol has a molecular weight of 332.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol is sourced from PubChem (CID 139610575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).