(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one

C12H13N3O3 — CID 86334218

IUPAC(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one
SMILESO=C1NC2(CCC2)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c16-11-10(13-12(14-11)5-2-6-12)8-3-1-4-9(7-8)15(17)18/h1,3-4,7,10,13H,2,5-6H2,(H,14,16)/t10-/m0/s1
InChIKeyJXISYQMKVPPPJF-JTQLQIEISA-N
MW247.25 g/mol
LogP1.24
Rot. Bonds2

About (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one

(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one (PubChem CID 86334218) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one
PubChem CID86334218
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one
SMILESO=C1NC2(CCC2)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3/c16-11-10(13-12(14-11)5-2-6-12)8-3-1-4-9(7-8)15(17)18/h1,3-4,7,10,13H,2,5-6H2,(H,14,16)/t10-/m0/s1
InChIKeyJXISYQMKVPPPJF-JTQLQIEISA-N
XLogP1.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
(3-nitrophenyl)cycloheptane
CID 142001294
2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 46245825
8-(3-nitrophenyl)-6-azaspiro[2.5]octane
CID 175957530
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 713102
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
6-(2-methylpropyl)-5-(3-nitrophenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83245377
4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
CID 21499420

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one?
The IUPAC name of (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one (CID 86334218) is (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one.
What is the SMILES notation for (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one?
The canonical SMILES for (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one is O=C1NC2(CCC2)N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one?
The InChIKey is JXISYQMKVPPPJF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11-10(13-12(14-11)5-2-6-12)8-3-1-4-9(7-8)15(17)18/h1,3-4,7,10,13H,2,5-6H2,(H,14,16)/t10-/m0/s1.
What are the key properties of (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one?
(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one has a molecular weight of 247.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one is sourced from PubChem (CID 86334218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).