2-ethynyl-1-nitro-4-phenylbenzene

C14H9NO2 — CID 176548417

IUPAC2-ethynyl-1-nitro-4-phenylbenzene
SMILESC#Cc1cc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9NO2/c1-2-11-10-13(8-9-14(11)15(16)17)12-6-4-3-5-7-12/h1,3-10H
InChIKeyQNLQLAQGBSLPBX-UHFFFAOYSA-N
MW223.23 g/mol
LogP3.24
Rot. Bonds2

About 2-ethynyl-1-nitro-4-phenylbenzene

2-ethynyl-1-nitro-4-phenylbenzene (PubChem CID 176548417) has the molecular formula C14H9NO2 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-ethynyl-1-nitro-4-phenylbenzene.

Molecular Properties

Compound Name2-ethynyl-1-nitro-4-phenylbenzene
PubChem CID176548417
Molecular FormulaC14H9NO2
Molecular Weight223.23 g/mol
Exact Mass223.06
IUPAC Name2-ethynyl-1-nitro-4-phenylbenzene
SMILESC#Cc1cc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9NO2/c1-2-11-10-13(8-9-14(11)15(16)17)12-6-4-3-5-7-12/h1,3-10H
InChIKeyQNLQLAQGBSLPBX-UHFFFAOYSA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 53.24
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

2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
CID 176548420
2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene
CID 176548422
2-nitro-4-phenylphenol
CID 13447
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
4-(4-ethynyl-3-nitrophenyl)aniline
CID 87287207
2-(dichloromethyl)-1-nitro-4-phenylbenzene
CID 11022348
ethane;2-nitro-4-phenylphenol
CID 142062484
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-nitro-4-phenylbenzene?
The IUPAC name of 2-ethynyl-1-nitro-4-phenylbenzene (CID 176548417) is 2-ethynyl-1-nitro-4-phenylbenzene.
What is the SMILES notation for 2-ethynyl-1-nitro-4-phenylbenzene?
The canonical SMILES for 2-ethynyl-1-nitro-4-phenylbenzene is C#Cc1cc(-c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethynyl-1-nitro-4-phenylbenzene?
The InChIKey is QNLQLAQGBSLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2/c1-2-11-10-13(8-9-14(11)15(16)17)12-6-4-3-5-7-12/h1,3-10H.
What are the key properties of 2-ethynyl-1-nitro-4-phenylbenzene?
2-ethynyl-1-nitro-4-phenylbenzene has a molecular weight of 223.23 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-nitro-4-phenylbenzene is sourced from PubChem (CID 176548417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).