4-nitro-1-phenyl-2-(2-phenylethynyl)benzene

C20H13NO2 — CID 11197319

IUPAC4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C20H13NO2/c22-21(23)19-13-14-20(17-9-5-2-6-10-17)18(15-19)12-11-16-7-3-1-4-8-16/h1-10,13-15H
InChIKeyNIPFYGYORZJRGO-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.66
Rot. Bonds2

About 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene

4-nitro-1-phenyl-2-(2-phenylethynyl)benzene (PubChem CID 11197319) has the molecular formula C20H13NO2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
PubChem CID11197319
Molecular FormulaC20H13NO2
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C20H13NO2/c22-21(23)19-13-14-20(17-9-5-2-6-10-17)18(15-19)12-11-16-7-3-1-4-8-16/h1-10,13-15H
InChIKeyNIPFYGYORZJRGO-UHFFFAOYSA-N
XLogP4.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde
CID 178144167
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803
7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one
CID 46188831
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
5-nitro-2-phenylbenzoyl chloride
CID 21406523
5-nitro-2-phenylbenzenesulfonyl chloride
CID 87546258
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
5-nitro-3-(2-phenylethynyl)pyridin-2-amine
CID 59322901
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene?
The IUPAC name of 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene (CID 11197319) is 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene?
The canonical SMILES for 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene is O=[N+]([O-])c1ccc(-c2ccccc2)c(C#Cc2ccccc2)c1.
What is the InChIKey of 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene?
The InChIKey is NIPFYGYORZJRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2/c22-21(23)19-13-14-20(17-9-5-2-6-10-17)18(15-19)12-11-16-7-3-1-4-8-16/h1-10,13-15H.
What are the key properties of 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene?
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene has a molecular weight of 299.33 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-phenyl-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 11197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).