3-ethynyl-2-nitropyridine

C7H4N2O2 — CID 57416834

IUPAC3-ethynyl-2-nitropyridine
SMILESC#Cc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2/c1-2-6-4-3-5-8-7(6)9(10)11/h1,3-5H
InChIKeyLWLQYWCSTRRVFE-UHFFFAOYSA-N
MW148.12 g/mol
LogP0.97
Rot. Bonds1

About 3-ethynyl-2-nitropyridine

3-ethynyl-2-nitropyridine (PubChem CID 57416834) has the molecular formula C7H4N2O2 and a molecular weight of 148.12 g/mol. Its IUPAC name is 3-ethynyl-2-nitropyridine.

Molecular Properties

Compound Name3-ethynyl-2-nitropyridine
PubChem CID57416834
Molecular FormulaC7H4N2O2
Molecular Weight148.12 g/mol
Exact Mass148.03
IUPAC Name3-ethynyl-2-nitropyridine
SMILESC#Cc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2/c1-2-6-4-3-5-8-7(6)9(10)11/h1,3-5H
InChIKeyLWLQYWCSTRRVFE-UHFFFAOYSA-N
XLogP0.97
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.97
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

2,3-dinitropyridine;hydrazine
CID 175406944
2-nitro-N-pent-4-ynylpyridin-3-amine
CID 103704442
(2-nitro-3-pyridinyl) thiocyanate
CID 133060510
3-methoxy-2-nitropyridine
CID 556063
N-methyl-2-nitropyridin-3-amine
CID 555983
3-methylsulfanyl-2-nitropyridine
CID 130771705
(2-nitro-3-pyridinyl)methanol
CID 22416434
3-fluoro-2-nitropyridine;methane;2-nitropyridin-3-amine
CID 159866203
3-nitropyrazolo[5,4-b]pyridin-1-ide
CID 86327326
[(2-nitro-3-pyridinyl)diazenyl]cyanamide
CID 13077424
5-ethynyl-2-nitro-1H-imidazole
CID 119085710
3-chloro-2,4-dinitropyridine
CID 174686743

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-nitropyridine?
The IUPAC name of 3-ethynyl-2-nitropyridine (CID 57416834) is 3-ethynyl-2-nitropyridine.
What is the SMILES notation for 3-ethynyl-2-nitropyridine?
The canonical SMILES for 3-ethynyl-2-nitropyridine is C#Cc1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-ethynyl-2-nitropyridine?
The InChIKey is LWLQYWCSTRRVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2/c1-2-6-4-3-5-8-7(6)9(10)11/h1,3-5H.
What are the key properties of 3-ethynyl-2-nitropyridine?
3-ethynyl-2-nitropyridine has a molecular weight of 148.12 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-nitropyridine is sourced from PubChem (CID 57416834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).