5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol

C14H8N2O6 — CID 139639931

IUPAC5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(O)c([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C14H8N2O6/c17-13-6-4-9(7-12(13)16(21)22)1-2-10-3-5-11(15(19)20)14(18)8-10/h3-8,17-18H
InChIKeyKIHGPURZGAUWTP-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.31
Rot. Bonds2

About 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol

5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol (PubChem CID 139639931) has the molecular formula C14H8N2O6 and a molecular weight of 300.23 g/mol. Its IUPAC name is 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol.

Molecular Properties

Compound Name5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
PubChem CID139639931
Molecular FormulaC14H8N2O6
Molecular Weight300.23 g/mol
Exact Mass300.04
IUPAC Name5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(O)c([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C14H8N2O6/c17-13-6-4-9(7-12(13)16(21)22)1-2-10-3-5-11(15(19)20)14(18)8-10/h3-8,17-18H
InChIKeyKIHGPURZGAUWTP-UHFFFAOYSA-N
XLogP2.31
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
azane;2,4-dinitrophenol;hydrate
CID 174664401
disodium;hydride;2-nitrophenol
CID 174745512
2-nitro-5-sulfanylphenol
CID 57204619
4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
CID 91878194
4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
CID 101134374
(4-hydroxy-3-nitrophenyl)arsinic acid
CID 154085716
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
4-hydroxy-3-nitrobenzaldehyde
CID 18169
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
methanol;2-nitrophenol
CID 157303764

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol?
The IUPAC name of 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol (CID 139639931) is 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol.
What is the SMILES notation for 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol?
The canonical SMILES for 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol is O=[N+]([O-])c1ccc(C#Cc2ccc(O)c([N+](=O)[O-])c2)cc1O.
What is the InChIKey of 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol?
The InChIKey is KIHGPURZGAUWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O6/c17-13-6-4-9(7-12(13)16(21)22)1-2-10-3-5-11(15(19)20)14(18)8-10/h3-8,17-18H.
What are the key properties of 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol?
5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol has a molecular weight of 300.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol is sourced from PubChem (CID 139639931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).