1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one

C12H16N4O5 — CID 57401199

IUPAC1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O5/c1-3-9(17)14-4-6-15(7-5-14)12(18)10-11(16(19)20)8(2)21-13-10/h3-7H2,1-2H3
InChIKeyMZHLQKMBAAPXDG-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.59
Rot. Bonds3

About 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one

1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 57401199) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID57401199
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O5/c1-3-9(17)14-4-6-15(7-5-14)12(18)10-11(16(19)20)8(2)21-13-10/h3-7H2,1-2H3
InChIKeyMZHLQKMBAAPXDG-UHFFFAOYSA-N
XLogP0.59
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
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 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one (CID 57401199) is 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is MZHLQKMBAAPXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-3-9(17)14-4-6-15(7-5-14)12(18)10-11(16(19)20)8(2)21-13-10/h3-7H2,1-2H3.
What are the key properties of 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one?
1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 296.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 57401199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).