N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C13H20N4O3 — CID 6456882

IUPACN-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCCC1
InChIInChI=1S/C13H20N4O3/c1-10-14-8-13(17(19)20)16(10)9-12(18)15-11-6-4-2-3-5-7-11/h8,11H,2-7,9H2,1H3,(H,15,18)
InChIKeySARSEIXSOIASEH-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.94
Rot. Bonds4

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

N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 6456882) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID6456882
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCCC1
InChIInChI=1S/C13H20N4O3/c1-10-14-8-13(17(19)20)16(10)9-12(18)15-11-6-4-2-3-5-7-11/h8,11H,2-7,9H2,1H3,(H,15,18)
InChIKeySARSEIXSOIASEH-UHFFFAOYSA-N
XLogP1.94
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.94
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-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 6456882) is N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is SARSEIXSOIASEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-14-8-13(17(19)20)16(10)9-12(18)15-11-6-4-2-3-5-7-11/h8,11H,2-7,9H2,1H3,(H,15,18).
What are the key properties of N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 280.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 6456882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).