5-ethynyl-3-methyl-2-nitropyridine

C8H6N2O2 — CID 74888633

IUPAC5-ethynyl-3-methyl-2-nitropyridine
SMILESC#Cc1cnc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C8H6N2O2/c1-3-7-4-6(2)8(9-5-7)10(11)12/h1,4-5H,2H3
InChIKeyFXHNJWNINWFWCF-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.28
Rot. Bonds1

About 5-ethynyl-3-methyl-2-nitropyridine

5-ethynyl-3-methyl-2-nitropyridine (PubChem CID 74888633) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-2-nitropyridine.

Molecular Properties

Compound Name5-ethynyl-3-methyl-2-nitropyridine
PubChem CID74888633
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name5-ethynyl-3-methyl-2-nitropyridine
SMILESC#Cc1cnc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C8H6N2O2/c1-3-7-4-6(2)8(9-5-7)10(11)12/h1,4-5H,2H3
InChIKeyFXHNJWNINWFWCF-UHFFFAOYSA-N
XLogP1.28
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-methyl-2-nitropyridine?
The IUPAC name of 5-ethynyl-3-methyl-2-nitropyridine (CID 74888633) is 5-ethynyl-3-methyl-2-nitropyridine.
What is the SMILES notation for 5-ethynyl-3-methyl-2-nitropyridine?
The canonical SMILES for 5-ethynyl-3-methyl-2-nitropyridine is C#Cc1cnc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 5-ethynyl-3-methyl-2-nitropyridine?
The InChIKey is FXHNJWNINWFWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-3-7-4-6(2)8(9-5-7)10(11)12/h1,4-5H,2H3.
What are the key properties of 5-ethynyl-3-methyl-2-nitropyridine?
5-ethynyl-3-methyl-2-nitropyridine has a molecular weight of 162.15 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-methyl-2-nitropyridine is sourced from PubChem (CID 74888633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).