2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone

C14H19N3O4 — CID 102849848

IUPAC2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCC2(CCCNC2)C1
InChIInChI=1S/C14H19N3O4/c18-13(11-3-4-12(21-11)17(19)20)16-8-2-6-14(10-16)5-1-7-15-9-14/h3-4,15H,1-2,5-10H2
InChIKeyRFUOZVAATQQTPQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.79
Rot. Bonds2

About 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone

2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone (PubChem CID 102849848) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone
PubChem CID102849848
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCC2(CCCNC2)C1
InChIInChI=1S/C14H19N3O4/c18-13(11-3-4-12(21-11)17(19)20)16-8-2-6-14(10-16)5-1-7-15-9-14/h3-4,15H,1-2,5-10H2
InChIKeyRFUOZVAATQQTPQ-UHFFFAOYSA-N
XLogP1.79
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

2,8-diazaspiro[5.5]undecan-2-yl-(5-ethylfuran-2-yl)methanone
CID 102849550
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 63133997
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
(5-nitrofuran-2-yl)-(1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 155534176
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(4-hydroxyphenyl)ethanone
CID 82038156
2,8-diazaspiro[5.5]undecan-2-yl-(2,6-dichlorophenyl)methanone
CID 102849563
2,8-diazaspiro[5.5]undecan-2-yl-(5-methyl-1,2-oxazol-4-yl)methanone
CID 102849787
2,8-diazaspiro[5.5]undecan-2-yl(thiophen-3-yl)methanone
CID 102849694
2,8-diazaspiro[5.5]undecan-2-yl(1,3-thiazol-5-yl)methanone
CID 114031315
3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146284
2,8-diazaspiro[5.5]undecan-2-yl-(3,5-dimethylphenyl)methanone
CID 102849786
2,8-diazaspiro[5.5]undecan-2-yl-(4-methylsulfanylphenyl)methanone
CID 102849889

Frequently Asked Questions

What is the IUPAC name of 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone?
The IUPAC name of 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone (CID 102849848) is 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCCC2(CCCNC2)C1.
What is the InChIKey of 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone?
The InChIKey is RFUOZVAATQQTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-13(11-3-4-12(21-11)17(19)20)16-8-2-6-14(10-16)5-1-7-15-9-14/h3-4,15H,1-2,5-10H2.
What are the key properties of 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone?
2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone has a molecular weight of 293.32 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diazaspiro[5.5]undecan-2-yl-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 102849848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).