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

C16H19N3O4 — CID 2373546

IUPAC3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4/c20-14-16(9-3-1-2-4-10-16)17-15(21)18(14)11-12-5-7-13(8-6-12)19(22)23/h5-8H,1-4,9-11H2,(H,17,21)
InChIKeyOKOZNRXJYZFOCX-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.74
Rot. Bonds3

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

3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 2373546) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID2373546
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4/c20-14-16(9-3-1-2-4-10-16)17-15(21)18(14)11-12-5-7-13(8-6-12)19(22)23/h5-8H,1-4,9-11H2,(H,17,21)
InChIKeyOKOZNRXJYZFOCX-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 2373546) is 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is OKOZNRXJYZFOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14-16(9-3-1-2-4-10-16)17-15(21)18(14)11-12-5-7-13(8-6-12)19(22)23/h5-8H,1-4,9-11H2,(H,17,21).
What are the key properties of 3-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[(4-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-[(4-nitrophenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 2373546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).