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

C15H16N2O4 — CID 30850470

IUPAC3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccn1
InChIInChI=1S/C15H16N2O4/c18-13-11(10-17-12-6-2-5-9-16-12)14(19)21-15(20-13)7-3-1-4-8-15/h2,5-6,9-10H,1,3-4,7-8H2,(H,16,17)
InChIKeyAQFIVCPGOVLAOJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.14
Rot. Bonds2

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

3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 30850470) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID30850470
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccn1
InChIInChI=1S/C15H16N2O4/c18-13-11(10-17-12-6-2-5-9-16-12)14(19)21-15(20-13)7-3-1-4-8-15/h2,5-6,9-10H,1,3-4,7-8H2,(H,16,17)
InChIKeyAQFIVCPGOVLAOJ-UHFFFAOYSA-N
XLogP2.14
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 30850470) is 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccn1.
What is the InChIKey of 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is AQFIVCPGOVLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-13-11(10-17-12-6-2-5-9-16-12)14(19)21-15(20-13)7-3-1-4-8-15/h2,5-6,9-10H,1,3-4,7-8H2,(H,16,17).
What are the key properties of 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 288.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyridin-2-ylamino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 30850470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).