1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone

C15H18N2O5 — CID 133479228

IUPAC1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCOC3(CCOC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-11(18)12-2-3-13(14(8-12)17(19)20)16-5-7-22-15(9-16)4-6-21-10-15/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQZLXDIZGVKOAHR-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.79
Rot. Bonds3

About 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone

1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone (PubChem CID 133479228) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
PubChem CID133479228
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCOC3(CCOC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O5/c1-11(18)12-2-3-13(14(8-12)17(19)20)16-5-7-22-15(9-16)4-6-21-10-15/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQZLXDIZGVKOAHR-UHFFFAOYSA-N
XLogP1.79
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone
CID 133379432
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
9-(3-fluoro-2-nitrophenyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479098
[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133379436
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
9-(4-methyl-5-nitro-2-pyridinyl)-2,6-dioxa-9-azaspiro[4.5]decane
CID 133479080
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile
CID 133479112
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone (CID 133479228) is 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCOC3(CCOC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone?
The InChIKey is QZLXDIZGVKOAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-11(18)12-2-3-13(14(8-12)17(19)20)16-5-7-22-15(9-16)4-6-21-10-15/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone?
1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone has a molecular weight of 306.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 133479228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).