2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine

C15H12N2O3 — CID 11207899

IUPAC2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine
SMILESCc1cccc(C#CCOc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H12N2O3/c1-12-5-2-6-13(16-12)7-4-10-20-15-9-3-8-14(11-15)17(18)19/h2-3,5-6,8-9,11H,10H2,1H3
InChIKeyCRMGEGUBKNVCIX-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.73
Rot. Bonds3

About 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine

2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine (PubChem CID 11207899) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine
PubChem CID11207899
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine
SMILESCc1cccc(C#CCOc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H12N2O3/c1-12-5-2-6-13(16-12)7-4-10-20-15-9-3-8-14(11-15)17(18)19/h2-3,5-6,8-9,11H,10H2,1H3
InChIKeyCRMGEGUBKNVCIX-UHFFFAOYSA-N
XLogP2.73
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-(4-Methoxyphenoxy)prop-1-ynyl)-6-methylpyridine
CID 11357227
2,6-Bis[(4-nitrophenoxy)methyl]pyridine
CID 4984267
2-Methyl-6-(3-phenoxyprop-1-yn-1-yl)pyridine
CID 44415867
2-Methyl-6-phenoxypyridine
CID 12959694
2-(3-Nitrophenoxy)pyridine
CID 18525839
2-Methoxy-6-(3-nitrophenyl)pyridine
CID 53328277
2-Methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
2-Fluoro-6-(4-nitrophenoxy)pyridine
CID 21391501
3-(2-Fluoro-4-nitrophenoxy)-2,6-dimethyl-pyridine
CID 59287319
3-(3-Fluoro-4-nitrophenoxy)-2,6-dimethylpyridine
CID 59571705
2-Methyl-3-[(4-nitrophenoxy)methyl]-6-(trifluoromethyl)pyridine
CID 67085760
2-Fluoro-6-(4-methoxy-2-nitrophenyl)pyridine
CID 71079354

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine?
The IUPAC name of 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine (CID 11207899) is 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine.
What is the SMILES notation for 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine?
The canonical SMILES for 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine is Cc1cccc(C#CCOc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine?
The InChIKey is CRMGEGUBKNVCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-12-5-2-6-13(16-12)7-4-10-20-15-9-3-8-14(11-15)17(18)19/h2-3,5-6,8-9,11H,10H2,1H3.
What are the key properties of 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine?
2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine has a molecular weight of 268.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-(3-nitrophenoxy)prop-1-ynyl]pyridine is sourced from PubChem (CID 11207899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).