2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

C11H16N4O4 — CID 50874233

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NCC1CCCO1
InChIInChI=1S/C11H16N4O4/c1-8-12-6-11(15(17)18)14(8)7-10(16)13-5-9-3-2-4-19-9/h6,9H,2-5,7H2,1H3,(H,13,16)
InChIKeyXQNSYNKCBBAKIA-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.39
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 50874233) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID50874233
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NCC1CCCO1
InChIInChI=1S/C11H16N4O4/c1-8-12-6-11(15(17)18)14(8)7-10(16)13-5-9-3-2-4-19-9/h6,9H,2-5,7H2,1H3,(H,13,16)
InChIKeyXQNSYNKCBBAKIA-UHFFFAOYSA-N
XLogP0.39
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 50874233) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)NCC1CCCO1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is XQNSYNKCBBAKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-8-12-6-11(15(17)18)14(8)7-10(16)13-5-9-3-2-4-19-9/h6,9H,2-5,7H2,1H3,(H,13,16).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 268.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 50874233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).