1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone

C15H18N2O5 — CID 90510429

IUPAC1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H18N2O5/c18-14(12-2-4-13(5-3-12)17(19)20)16-8-6-15(7-9-16)21-10-1-11-22-15/h2-5H,1,6-11H2
InChIKeyNHYAXIKACGYDOS-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.96
Rot. Bonds2

About 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone

1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone (PubChem CID 90510429) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone
PubChem CID90510429
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCCO2
InChIInChI=1S/C15H18N2O5/c18-14(12-2-4-13(5-3-12)17(19)20)16-8-6-15(7-9-16)21-10-1-11-22-15/h2-5H,1,6-11H2
InChIKeyNHYAXIKACGYDOS-UHFFFAOYSA-N
XLogP1.96
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.96
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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Related Compounds

[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
CID 46199252
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-tert-butylphenyl)-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 90510436
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl(thiophen-3-yl)methanone
CID 71785102
1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134078669
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910

Frequently Asked Questions

What is the IUPAC name of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone?
The IUPAC name of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone (CID 90510429) is 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone.
What is the SMILES notation for 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone?
The canonical SMILES for 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCCO2.
What is the InChIKey of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone?
The InChIKey is NHYAXIKACGYDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(12-2-4-13(5-3-12)17(19)20)16-8-6-15(7-9-16)21-10-1-11-22-15/h2-5H,1,6-11H2.
What are the key properties of 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone?
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone has a molecular weight of 306.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone is sourced from PubChem (CID 90510429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).