(2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

C12H17N3O4 — CID 12004924

IUPAC(2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2C(C)CCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7-5-4-6-8(2)14(7)12(16)10-11(15(17)18)9(3)19-13-10/h7-8H,4-6H2,1-3H3
InChIKeyWPKKNEQCUNISIS-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.29
Rot. Bonds2

About (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

(2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (PubChem CID 12004924) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
PubChem CID12004924
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2C(C)CCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7-5-4-6-8(2)14(7)12(16)10-11(15(17)18)9(3)19-13-10/h7-8H,4-6H2,1-3H3
InChIKeyWPKKNEQCUNISIS-UHFFFAOYSA-N
XLogP2.29
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
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 (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The IUPAC name of (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (CID 12004924) is (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is Cc1onc(C(=O)N2C(C)CCCC2C)c1[N+](=O)[O-].
What is the InChIKey of (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The InChIKey is WPKKNEQCUNISIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-5-4-6-8(2)14(7)12(16)10-11(15(17)18)9(3)19-13-10/h7-8H,4-6H2,1-3H3.
What are the key properties of (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
(2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone has a molecular weight of 267.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpiperidin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 12004924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).