8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione

C13H13BrClN3O2 — CID 118395001

IUPAC8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione
SMILESO=C1CNC(=O)C12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C13H13BrClN3O2/c14-8-5-16-6-9(15)11(8)18-3-1-13(2-4-18)10(19)7-17-12(13)20/h5-6H,1-4,7H2,(H,17,20)
InChIKeyAPWGSAJHRJVHMC-UHFFFAOYSA-N
MW358.62 g/mol
LogP1.78
Rot. Bonds1

About 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione

8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione (PubChem CID 118395001) has the molecular formula C13H13BrClN3O2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione.

Molecular Properties

Compound Name8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione
PubChem CID118395001
Molecular FormulaC13H13BrClN3O2
Molecular Weight358.62 g/mol
Exact Mass356.99
IUPAC Name8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione
SMILESO=C1CNC(=O)C12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C13H13BrClN3O2/c14-8-5-16-6-9(15)11(8)18-3-1-13(2-4-18)10(19)7-17-12(13)20/h5-6H,1-4,7H2,(H,17,20)
InChIKeyAPWGSAJHRJVHMC-UHFFFAOYSA-N
XLogP1.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione?
The IUPAC name of 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione (CID 118395001) is 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione.
What is the SMILES notation for 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione?
The canonical SMILES for 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione is O=C1CNC(=O)C12CCN(c1c(Cl)cncc1Br)CC2.
What is the InChIKey of 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione?
The InChIKey is APWGSAJHRJVHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c14-8-5-16-6-9(15)11(8)18-3-1-13(2-4-18)10(19)7-17-12(13)20/h5-6H,1-4,7H2,(H,17,20).
What are the key properties of 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione?
8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione has a molecular weight of 358.62 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,4-dione is sourced from PubChem (CID 118395001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).