2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine

C21H17FN2O2 — CID 143657530

IUPAC2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine
SMILESCc1ccc([N+](=O)[O-])cc1F.Cc1ccncc1C#Cc1ccccc1
InChIInChI=1S/C14H11N.C7H6FNO2/c1-12-9-10-15-11-14(12)8-7-13-5-3-2-4-6-13;1-5-2-3-6(9(10)11)4-7(5)8/h2-6,9-11H,1H3;2-4H,1H3
InChIKeyMLHUGTLBRXYUPX-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.83
Rot. Bonds1

About 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine

2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine (PubChem CID 143657530) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine.

Molecular Properties

Compound Name2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine
PubChem CID143657530
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine
SMILESCc1ccc([N+](=O)[O-])cc1F.Cc1ccncc1C#Cc1ccccc1
InChIInChI=1S/C14H11N.C7H6FNO2/c1-12-9-10-15-11-14(12)8-7-13-5-3-2-4-6-13;1-5-2-3-6(9(10)11)4-7(5)8/h2-6,9-11H,1H3;2-4H,1H3
InChIKeyMLHUGTLBRXYUPX-UHFFFAOYSA-N
XLogP4.83
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
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

4-fluoro-3-(2-methyl-4-nitrophenyl)pyridine
CID 66714730
ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene
CID 164597116
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
aniline;2-methyl-5-nitroaniline
CID 154966094
5-nitro-3-(2-phenylethynyl)pyridin-2-amine
CID 59322901
(2-methyl-5-nitrophenyl)-pyridin-3-ylmethanamine
CID 43825641
3-(2-fluoro-5-nitrophenyl)pyridine-4-carbonitrile
CID 22473560
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine?
The IUPAC name of 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine (CID 143657530) is 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine.
What is the SMILES notation for 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine?
The canonical SMILES for 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine is Cc1ccc([N+](=O)[O-])cc1F.Cc1ccncc1C#Cc1ccccc1.
What is the InChIKey of 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine?
The InChIKey is MLHUGTLBRXYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N.C7H6FNO2/c1-12-9-10-15-11-14(12)8-7-13-5-3-2-4-6-13;1-5-2-3-6(9(10)11)4-7(5)8/h2-6,9-11H,1H3;2-4H,1H3.
What are the key properties of 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine?
2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine has a molecular weight of 348.38 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine is sourced from PubChem (CID 143657530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).