5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol

C14H9N3O9 — CID 172676316

IUPAC5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)c([N+](=O)[O-])c(C=Cc2ccc(O)cc2)c([N+](=O)[O-])c1O
InChIInChI=1S/C14H9N3O9/c18-8-4-1-7(2-5-8)3-6-9-10(15(21)22)13(19)12(17(25)26)14(20)11(9)16(23)24/h1-6,18-20H
InChIKeyWEDFDABLXGESQW-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.70
Rot. Bonds5

About 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol

5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol (PubChem CID 172676316) has the molecular formula C14H9N3O9 and a molecular weight of 363.24 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol
PubChem CID172676316
Molecular FormulaC14H9N3O9
Molecular Weight363.24 g/mol
Exact Mass363.03
IUPAC Name5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)c([N+](=O)[O-])c(C=Cc2ccc(O)cc2)c([N+](=O)[O-])c1O
InChIInChI=1S/C14H9N3O9/c18-8-4-1-7(2-5-8)3-6-9-10(15(21)22)13(19)12(17(25)26)14(20)11(9)16(23)24/h1-6,18-20H
InChIKeyWEDFDABLXGESQW-UHFFFAOYSA-N
XLogP2.70
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol?
The IUPAC name of 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol (CID 172676316) is 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol is O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(C=Cc2ccc(O)cc2)c([N+](=O)[O-])c1O.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol?
The InChIKey is WEDFDABLXGESQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O9/c18-8-4-1-7(2-5-8)3-6-9-10(15(21)22)13(19)12(17(25)26)14(20)11(9)16(23)24/h1-6,18-20H.
What are the key properties of 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol?
5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol has a molecular weight of 363.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)ethenyl]-2,4,6-trinitrobenzene-1,3-diol is sourced from PubChem (CID 172676316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).