3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C16H16N2O6 — CID 2907617

IUPAC3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c19-14-11(10-17-12-6-2-3-7-13(12)18(21)22)15(20)24-16(23-14)8-4-1-5-9-16/h2-3,6-7,10,17H,1,4-5,8-9H2
InChIKeyBFQVWULSJVWONZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.65
Rot. Bonds3

About 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 2907617) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID2907617
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c19-14-11(10-17-12-6-2-3-7-13(12)18(21)22)15(20)24-16(23-14)8-4-1-5-9-16/h2-3,6-7,10,17H,1,4-5,8-9H2
InChIKeyBFQVWULSJVWONZ-UHFFFAOYSA-N
XLogP2.65
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 2907617) is 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is BFQVWULSJVWONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-14-11(10-17-12-6-2-3-7-13(12)18(21)22)15(20)24-16(23-14)8-4-1-5-9-16/h2-3,6-7,10,17H,1,4-5,8-9H2.
What are the key properties of 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 332.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 2907617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).