(2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

C13H19N3O4 — CID 12004941

IUPAC(2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1onc(C(=O)N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)12-11(16(18)19)10(14-20-12)13(17)15-7-5-4-6-9(15)3/h8-9H,4-7H2,1-3H3
InChIKeyXNZVXADTIXSPJV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.72
Rot. Bonds3

About (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone

(2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 12004941) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID12004941
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCC(C)c1onc(C(=O)N2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)12-11(16(18)19)10(14-20-12)13(17)15-7-5-4-6-9(15)3/h8-9H,4-7H2,1-3H3
InChIKeyXNZVXADTIXSPJV-UHFFFAOYSA-N
XLogP2.72
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.72
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-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 12004941) is (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is CC(C)c1onc(C(=O)N2CCCCC2C)c1[N+](=O)[O-].
What is the InChIKey of (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is XNZVXADTIXSPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)12-11(16(18)19)10(14-20-12)13(17)15-7-5-4-6-9(15)3/h8-9H,4-7H2,1-3H3.
What are the key properties of (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone?
(2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 281.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpiperidin-1-yl)-(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 12004941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).