ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine

C15H13FN2O2 — CID 91439826

IUPACethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine
SMILESCC.O=[N+]([O-])c1ccccc1C#Cc1cccnc1F
InChIInChI=1S/C13H7FN2O2.C2H6/c14-13-11(5-3-9-15-13)8-7-10-4-1-2-6-12(10)16(17)18;1-2/h1-6,9H;1-2H3
InChIKeyKNEQEEHDBKEQEL-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.55
Rot. Bonds1

About ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine

ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine (PubChem CID 91439826) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine.

Molecular Properties

Compound Nameethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine
PubChem CID91439826
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Nameethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine
SMILESCC.O=[N+]([O-])c1ccccc1C#Cc1cccnc1F
InChIInChI=1S/C13H7FN2O2.C2H6/c14-13-11(5-3-9-15-13)8-7-10-4-1-2-6-12(10)16(17)18;1-2/h1-6,9H;1-2H3
InChIKeyKNEQEEHDBKEQEL-UHFFFAOYSA-N
XLogP3.55
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

ethane;2-(2-fluoro-3-pyridinyl)ethynyl-trimethylsilane
CID 90942554
(2-fluoro-3-pyridinyl)-(2-nitrophenyl)methanol
CID 12711118
1-(3-bromoprop-1-ynyl)-2-nitrobenzene
CID 91874957
CID 19910057
CID 19910057
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
N-methyl-3-nitropyridin-2-amine
CID 556349
4-(2-nitrophenyl)-2-phenylbut-3-yn-2-ol
CID 23345644
2-methyl-4-(3-nitro-2-pyridinyl)-2-phenylbut-3-ynoic acid
CID 151457866
2,3-dinitropyridine;hydrazine
CID 175406944
1-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 102320566
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine?
The IUPAC name of ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine (CID 91439826) is ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine.
What is the SMILES notation for ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine?
The canonical SMILES for ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine is CC.O=[N+]([O-])c1ccccc1C#Cc1cccnc1F.
What is the InChIKey of ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine?
The InChIKey is KNEQEEHDBKEQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O2.C2H6/c14-13-11(5-3-9-15-13)8-7-10-4-1-2-6-12(10)16(17)18;1-2/h1-6,9H;1-2H3.
What are the key properties of ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine?
ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine has a molecular weight of 272.28 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-3-[2-(2-nitrophenyl)ethynyl]pyridine is sourced from PubChem (CID 91439826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).