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

C14H11NO5 — CID 148920501

IUPAC5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)cc(O)cc1C=Cc1ccc(O)cc1
InChIInChI=1S/C14H11NO5/c16-11-5-2-9(3-6-11)1-4-10-7-12(17)8-13(18)14(10)15(19)20/h1-8,16-18H
InChIKeyNLHOBSNHPBTGGK-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.88
Rot. Bonds3

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

5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol (PubChem CID 148920501) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol
PubChem CID148920501
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1c(O)cc(O)cc1C=Cc1ccc(O)cc1
InChIInChI=1S/C14H11NO5/c16-11-5-2-9(3-6-11)1-4-10-7-12(17)8-13(18)14(10)15(19)20/h1-8,16-18H
InChIKeyNLHOBSNHPBTGGK-UHFFFAOYSA-N
XLogP2.88
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-4-nitrobenzene-1,3-diol?
The IUPAC name of 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol (CID 148920501) is 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol is O=[N+]([O-])c1c(O)cc(O)cc1C=Cc1ccc(O)cc1.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol?
The InChIKey is NLHOBSNHPBTGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-11-5-2-9(3-6-11)1-4-10-7-12(17)8-13(18)14(10)15(19)20/h1-8,16-18H.
What are the key properties of 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol?
5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol has a molecular weight of 273.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol is sourced from PubChem (CID 148920501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).