3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C16H19N3O4 — CID 2710891

IUPAC3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c20-14-16(8-3-1-2-4-9-16)17-15(21)18(14)11-12-6-5-7-13(10-12)19(22)23/h5-7,10H,1-4,8-9,11H2,(H,17,21)
InChIKeyNYIKKUHOMGXPSG-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.74
Rot. Bonds3

About 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 2710891) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID2710891
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c20-14-16(8-3-1-2-4-9-16)17-15(21)18(14)11-12-6-5-7-13(10-12)19(22)23/h5-7,10H,1-4,8-9,11H2,(H,17,21)
InChIKeyNYIKKUHOMGXPSG-UHFFFAOYSA-N
XLogP2.74
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-5-(4-nitro-phenyl)-imidazolidine-2,4-dione
CID 3119445
3-(2-(Dimethylamino)ethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 3095535
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-nitrophenyl)acetamide
CID 3976162
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(3-ethylphenyl)acetamide
CID 2583474
3-[(4-Nitrophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622540
N-(2-tert-butylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 2701748
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4848031
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 5134575
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(2-nitrophenyl)acetamide
CID 3879029
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(3-ethylphenyl)butanamide
CID 9502278
5-Methyl-3-[(4-nitrophenyl)methyl]-5-phenyl-2,4-imidazolidinedione
CID 15945130
2,4-Imidazolidinedione, 5-(4-nitrophenyl)-5-phenyl-3-(3-(4-phenyl-1-piperidinyl)propyl)-
CID 3043736

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 2710891) is 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is NYIKKUHOMGXPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14-16(8-3-1-2-4-9-16)17-15(21)18(14)11-12-6-5-7-13(10-12)19(22)23/h5-7,10H,1-4,8-9,11H2,(H,17,21).
What are the key properties of 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 317.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 2710891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).