4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol

C15H12N4O10 — CID 633803

IUPAC4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol
SMILESCC(C)(c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O10/c1-15(2,7-3-9(16(22)23)13(20)10(4-7)17(24)25)8-5-11(18(26)27)14(21)12(6-8)19(28)29/h3-6,20-21H,1-2H3
InChIKeyXGDRLUOCCGMFEF-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.06
Rot. Bonds6

About 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol

4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol (PubChem CID 633803) has the molecular formula C15H12N4O10 and a molecular weight of 408.28 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol
PubChem CID633803
Molecular FormulaC15H12N4O10
Molecular Weight408.28 g/mol
Exact Mass408.06
IUPAC Name4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol
SMILESCC(C)(c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O10/c1-15(2,7-3-9(16(22)23)13(20)10(4-7)17(24)25)8-5-11(18(26)27)14(21)12(6-8)19(28)29/h3-6,20-21H,1-2H3
InChIKeyXGDRLUOCCGMFEF-UHFFFAOYSA-N
XLogP3.06
TPSA213.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol?
The IUPAC name of 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol (CID 633803) is 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol.
What is the SMILES notation for 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol?
The canonical SMILES for 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol is CC(C)(c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol?
The InChIKey is XGDRLUOCCGMFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O10/c1-15(2,7-3-9(16(22)23)13(20)10(4-7)17(24)25)8-5-11(18(26)27)14(21)12(6-8)19(28)29/h3-6,20-21H,1-2H3.
What are the key properties of 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol?
4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol has a molecular weight of 408.28 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3,5-dinitrophenyl)propan-2-yl]-2,6-dinitrophenol is sourced from PubChem (CID 633803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).