N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide

C11H17N5O4 — CID 176912036

IUPACN'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCCn1c(C)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O4/c1-3-4-12-9(17)10(18)13-5-6-15-8(2)7-14-11(15)16(19)20/h7H,3-6H2,1-2H3,(H,12,17)(H,13,18)
InChIKeyFNRNHUSIJAAZTD-UHFFFAOYSA-N
MW283.29 g/mol
LogP-0.26
Rot. Bonds6

About N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide

N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide (PubChem CID 176912036) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide
PubChem CID176912036
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC NameN'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCCn1c(C)cnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O4/c1-3-4-12-9(17)10(18)13-5-6-15-8(2)7-14-11(15)16(19)20/h7H,3-6H2,1-2H3,(H,12,17)(H,13,18)
InChIKeyFNRNHUSIJAAZTD-UHFFFAOYSA-N
XLogP-0.26
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide?
The IUPAC name of N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide (CID 176912036) is N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide.
What is the SMILES notation for N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide?
The canonical SMILES for N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide is CCCNC(=O)C(=O)NCCn1c(C)cnc1[N+](=O)[O-].
What is the InChIKey of N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide?
The InChIKey is FNRNHUSIJAAZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-3-4-12-9(17)10(18)13-5-6-15-8(2)7-14-11(15)16(19)20/h7H,3-6H2,1-2H3,(H,12,17)(H,13,18).
What are the key properties of N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide?
N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide has a molecular weight of 283.29 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-N-propyloxamide is sourced from PubChem (CID 176912036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).