2-nitro-4-(2-phenylethynyl)phenol

C14H9NO3 — CID 70533673

IUPAC2-nitro-4-(2-phenylethynyl)phenol
SMILESO=[N+]([O-])c1cc(C#Cc2ccccc2)ccc1O
InChIInChI=1S/C14H9NO3/c16-14-9-8-12(10-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8-10,16H
InChIKeyABEOKWYNOQQQGT-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.70
Rot. Bonds1

About 2-nitro-4-(2-phenylethynyl)phenol

2-nitro-4-(2-phenylethynyl)phenol (PubChem CID 70533673) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-nitro-4-(2-phenylethynyl)phenol.

Molecular Properties

Compound Name2-nitro-4-(2-phenylethynyl)phenol
PubChem CID70533673
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name2-nitro-4-(2-phenylethynyl)phenol
SMILESO=[N+]([O-])c1cc(C#Cc2ccccc2)ccc1O
InChIInChI=1S/C14H9NO3/c16-14-9-8-12(10-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8-10,16H
InChIKeyABEOKWYNOQQQGT-UHFFFAOYSA-N
XLogP2.70
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
CID 139639931
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
2-nitro-4-phenylphenol
CID 13447
disodium;hydride;2-nitrophenol
CID 174745512
ethane;2-nitro-4-phenylphenol
CID 142062484
[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
CID 70792163
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-nitro-4-phenoxyphenol
CID 10775849
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
4-ethynyl-2-[2-[4-hydroxy-3-(2-phenylethynyl)phenyl]ethynyl]phenol
CID 59887147
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(2-phenylethynyl)phenol?
The IUPAC name of 2-nitro-4-(2-phenylethynyl)phenol (CID 70533673) is 2-nitro-4-(2-phenylethynyl)phenol.
What is the SMILES notation for 2-nitro-4-(2-phenylethynyl)phenol?
The canonical SMILES for 2-nitro-4-(2-phenylethynyl)phenol is O=[N+]([O-])c1cc(C#Cc2ccccc2)ccc1O.
What is the InChIKey of 2-nitro-4-(2-phenylethynyl)phenol?
The InChIKey is ABEOKWYNOQQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c16-14-9-8-12(10-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8-10,16H.
What are the key properties of 2-nitro-4-(2-phenylethynyl)phenol?
2-nitro-4-(2-phenylethynyl)phenol has a molecular weight of 239.23 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(2-phenylethynyl)phenol is sourced from PubChem (CID 70533673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).