3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione

C14H14N2O5 — CID 155523449

IUPAC3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione
SMILESO=C1OC2(CCCCC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O5/c17-12-14(8-2-1-3-9-14)21-13(18)15(12)10-4-6-11(7-5-10)16(19)20/h4-7H,1-3,8-9H2
InChIKeyLFEZXRXJHOMQOA-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.78
Rot. Bonds2

About 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione

3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione (PubChem CID 155523449) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione
PubChem CID155523449
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione
SMILESO=C1OC2(CCCCC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O5/c17-12-14(8-2-1-3-9-14)21-13(18)15(12)10-4-6-11(7-5-10)16(19)20/h4-7H,1-3,8-9H2
InChIKeyLFEZXRXJHOMQOA-UHFFFAOYSA-N
XLogP2.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.78
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 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione (CID 155523449) is 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione is O=C1OC2(CCCCC2)C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione?
The InChIKey is LFEZXRXJHOMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-12-14(8-2-1-3-9-14)21-13(18)15(12)10-4-6-11(7-5-10)16(19)20/h4-7H,1-3,8-9H2.
What are the key properties of 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione?
3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione has a molecular weight of 290.27 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-oxa-3-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 155523449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).