1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

C17H21N3O5 — CID 134078669

IUPAC1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCCC2(C1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CCO2
InChIInChI=1S/C17H21N3O5/c1-13(21)18-8-2-7-17(11-18)12-19(9-10-25-17)16(22)14-3-5-15(6-4-14)20(23)24/h3-6H,2,7-12H2,1H3
InChIKeyAGYGBUHIILFDHF-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.45
Rot. Bonds2

About 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (PubChem CID 134078669) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
PubChem CID134078669
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCCC2(C1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CCO2
InChIInChI=1S/C17H21N3O5/c1-13(21)18-8-2-7-17(11-18)12-19(9-10-25-17)16(22)14-3-5-15(6-4-14)20(23)24/h3-6H,2,7-12H2,1H3
InChIKeyAGYGBUHIILFDHF-UHFFFAOYSA-N
XLogP1.45
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.45
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 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The IUPAC name of 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (CID 134078669) is 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.
What is the SMILES notation for 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The canonical SMILES for 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is CC(=O)N1CCCC2(C1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CCO2.
What is the InChIKey of 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The InChIKey is AGYGBUHIILFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-13(21)18-8-2-7-17(11-18)12-19(9-10-25-17)16(22)14-3-5-15(6-4-14)20(23)24/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone has a molecular weight of 347.37 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is sourced from PubChem (CID 134078669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).