3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one

C13H16N2O4 — CID 54485383

IUPAC3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one
SMILESO=C1CCOCC(C(C[N+](=O)[O-])c2ccccc2)N1
InChIInChI=1S/C13H16N2O4/c16-13-6-7-19-9-12(14-13)11(8-15(17)18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,16)
InChIKeyXRXUIEPUJWCPRU-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.95
Rot. Bonds4

About 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one

3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one (PubChem CID 54485383) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one
PubChem CID54485383
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one
SMILESO=C1CCOCC(C(C[N+](=O)[O-])c2ccccc2)N1
InChIInChI=1S/C13H16N2O4/c16-13-6-7-19-9-12(14-13)11(8-15(17)18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,16)
InChIKeyXRXUIEPUJWCPRU-UHFFFAOYSA-N
XLogP0.95
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one?
The IUPAC name of 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one (CID 54485383) is 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one?
The canonical SMILES for 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one is O=C1CCOCC(C(C[N+](=O)[O-])c2ccccc2)N1.
What is the InChIKey of 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one?
The InChIKey is XRXUIEPUJWCPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13-6-7-19-9-12(14-13)11(8-15(17)18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,16).
What are the key properties of 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one?
3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one has a molecular weight of 264.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 54485383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).