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

C11H15N3O4 — CID 20864745

IUPACazepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-8-10(14(16)17)9(12-18-8)11(15)13-6-4-2-3-5-7-13/h2-7H2,1H3
InChIKeyGZWJWRXSXIYRAI-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.91
Rot. Bonds2

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

azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (PubChem CID 20864745) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
PubChem CID20864745
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nameazepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-8-10(14(16)17)9(12-18-8)11(15)13-6-4-2-3-5-7-13/h2-7H2,1H3
InChIKeyGZWJWRXSXIYRAI-UHFFFAOYSA-N
XLogP1.91
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.91
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 azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (CID 20864745) is azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is Cc1onc(C(=O)N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The InChIKey is GZWJWRXSXIYRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8-10(14(16)17)9(12-18-8)11(15)13-6-4-2-3-5-7-13/h2-7H2,1H3.
What are the key properties of azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone has a molecular weight of 253.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 20864745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).