2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene

C14H8FNO2 — CID 176548420

IUPAC2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
SMILESC#Cc1cc(-c2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8FNO2/c1-2-10-9-11(7-8-14(10)16(17)18)12-5-3-4-6-13(12)15/h1,3-9H
InChIKeyGNWCLRJQTJHGBV-UHFFFAOYSA-N
MW241.22 g/mol
LogP3.38
Rot. Bonds2

About 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene

2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene (PubChem CID 176548420) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene.

Molecular Properties

Compound Name2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
PubChem CID176548420
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
SMILESC#Cc1cc(-c2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8FNO2/c1-2-10-9-11(7-8-14(10)16(17)18)12-5-3-4-6-13(12)15/h1,3-9H
InChIKeyGNWCLRJQTJHGBV-UHFFFAOYSA-N
XLogP3.38
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 53.38
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-1-nitro-4-phenylbenzene
CID 176548417
2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene
CID 176548422
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
CID 46314527
4-(2,3-difluorophenyl)-2-nitrophenol
CID 53221638
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
2-chloro-4-(2-fluorophenyl)-6-nitroaniline
CID 59280101
1,4-bis(2-fluorophenyl)benzene
CID 58121760
2-(2-fluorophenyl)-5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazole
CID 29263901
2-fluoro-6-(4-methyl-3-nitrophenyl)phenol
CID 69242564
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene?
The IUPAC name of 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene (CID 176548420) is 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene.
What is the SMILES notation for 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene?
The canonical SMILES for 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene is C#Cc1cc(-c2ccccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene?
The InChIKey is GNWCLRJQTJHGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2/c1-2-10-9-11(7-8-14(10)16(17)18)12-5-3-4-6-13(12)15/h1,3-9H.
What are the key properties of 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene?
2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene has a molecular weight of 241.22 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene is sourced from PubChem (CID 176548420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).