(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone

C12H17N3O4 — CID 12004944

IUPAC(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone
SMILESCC(C)c1onc(C(=O)N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(2)11-10(15(17)18)9(13-19-11)12(16)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3
InChIKeyANHPFVIKENVWML-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.33
Rot. Bonds3

About (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone

(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 12004944) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone
PubChem CID12004944
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone
SMILESCC(C)c1onc(C(=O)N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-8(2)11-10(15(17)18)9(13-19-11)12(16)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3
InChIKeyANHPFVIKENVWML-UHFFFAOYSA-N
XLogP2.33
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.33
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 (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone (CID 12004944) is (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone is CC(C)c1onc(C(=O)N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is ANHPFVIKENVWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(2)11-10(15(17)18)9(13-19-11)12(16)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3.
What are the key properties of (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone?
(4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 267.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-5-propan-2-yl-1,2-oxazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 12004944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).