N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C10H16N4O3 — CID 1080267

IUPACN-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NC(C)(C)C
InChIInChI=1S/C10H16N4O3/c1-7-11-5-9(14(16)17)13(7)6-8(15)12-10(2,3)4/h5H,6H2,1-4H3,(H,12,15)
InChIKeyZUOQBWDJCAOCDO-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.01
Rot. Bonds3

About N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 1080267) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID1080267
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NC(C)(C)C
InChIInChI=1S/C10H16N4O3/c1-7-11-5-9(14(16)17)13(7)6-8(15)12-10(2,3)4/h5H,6H2,1-4H3,(H,12,15)
InChIKeyZUOQBWDJCAOCDO-UHFFFAOYSA-N
XLogP1.01
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.01
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'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 1080267) is N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is ZUOQBWDJCAOCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7-11-5-9(14(16)17)13(7)6-8(15)12-10(2,3)4/h5H,6H2,1-4H3,(H,12,15).
What are the key properties of N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 240.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 1080267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).