2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide

C7H6N4O3 — CID 88889310

IUPAC2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide
SMILESC#Cc1cn(CC(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C7H6N4O3/c1-2-5-3-10(4-6(8)12)7(9-5)11(13)14/h1,3H,4H2,(H2,8,12)
InChIKeyMSILQKMAJXLDOX-UHFFFAOYSA-N
MW194.15 g/mol
LogP-0.74
Rot. Bonds3

About 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide

2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide (PubChem CID 88889310) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide
PubChem CID88889310
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide
SMILESC#Cc1cn(CC(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C7H6N4O3/c1-2-5-3-10(4-6(8)12)7(9-5)11(13)14/h1,3H,4H2,(H2,8,12)
InChIKeyMSILQKMAJXLDOX-UHFFFAOYSA-N
XLogP-0.74
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide?
The IUPAC name of 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide (CID 88889310) is 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide?
The canonical SMILES for 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide is C#Cc1cn(CC(N)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide?
The InChIKey is MSILQKMAJXLDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c1-2-5-3-10(4-6(8)12)7(9-5)11(13)14/h1,3H,4H2,(H2,8,12).
What are the key properties of 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide?
2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide has a molecular weight of 194.15 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 88889310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).