5-ethynyl-2-nitro-1H-imidazole

C5H3N3O2 — CID 119085710

IUPAC5-ethynyl-2-nitro-1H-imidazole
SMILESC#Cc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H3N3O2/c1-2-4-3-6-5(7-4)8(9)10/h1,3H,(H,6,7)
InChIKeyNRRJAGOBQWSMNM-UHFFFAOYSA-N
MW137.10 g/mol
LogP0.30
Rot. Bonds1

About 5-ethynyl-2-nitro-1H-imidazole

5-ethynyl-2-nitro-1H-imidazole (PubChem CID 119085710) has the molecular formula C5H3N3O2 and a molecular weight of 137.10 g/mol. Its IUPAC name is 5-ethynyl-2-nitro-1H-imidazole.

Molecular Properties

Compound Name5-ethynyl-2-nitro-1H-imidazole
PubChem CID119085710
Molecular FormulaC5H3N3O2
Molecular Weight137.10 g/mol
Exact Mass137.02
IUPAC Name5-ethynyl-2-nitro-1H-imidazole
SMILESC#Cc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H3N3O2/c1-2-4-3-6-5(7-4)8(9)10/h1,3H,(H,6,7)
InChIKeyNRRJAGOBQWSMNM-UHFFFAOYSA-N
XLogP0.30
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.10
LogP ≤ 50.30
H-Bond Donors ≤ 51
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

5-bromo-2-nitro-1H-imidazole
CID 14358387
2-nitro-1H-imidazol-5-amine
CID 68978949
2,5-dinitro-1H-imidazole;N-methylmethanamine
CID 175484751
2-(2-nitro-1H-imidazol-5-yl)ethanol
CID 54077026
3-ethynyl-2-nitropyridine
CID 57416834
2-nitro-5-propan-2-yloxy-1H-imidazole
CID 19855279
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
potassium 2-nitro-1H-imidazole
CID 23707816
5-ethynyl-3-(4-nitrophenyl)-1H-pyrazole
CID 24976006
5-ethynyl-2-methyl-3-nitropyridine
CID 58476611
5-ethynyl-3-methyl-2-nitropyridine
CID 74888633
(3E)-3-[(E)-(dihydroperoxyhydrazinylidene)hydrazinylidene]prop-1-yne;O-[(2-nitro-1H-imidazol-5-yl)oxy]hydroxylamine
CID 172922101

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-nitro-1H-imidazole?
The IUPAC name of 5-ethynyl-2-nitro-1H-imidazole (CID 119085710) is 5-ethynyl-2-nitro-1H-imidazole.
What is the SMILES notation for 5-ethynyl-2-nitro-1H-imidazole?
The canonical SMILES for 5-ethynyl-2-nitro-1H-imidazole is C#Cc1cnc([N+](=O)[O-])[nH]1.
What is the InChIKey of 5-ethynyl-2-nitro-1H-imidazole?
The InChIKey is NRRJAGOBQWSMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O2/c1-2-4-3-6-5(7-4)8(9)10/h1,3H,(H,6,7).
What are the key properties of 5-ethynyl-2-nitro-1H-imidazole?
5-ethynyl-2-nitro-1H-imidazole has a molecular weight of 137.10 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-nitro-1H-imidazole is sourced from PubChem (CID 119085710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).