3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C12H13BrN4O2 — CID 104810318

IUPAC3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCNC2)C(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C12H13BrN4O2/c13-9-3-8(4-15-5-9)6-17-10(18)12(16-11(17)19)1-2-14-7-12/h3-5,14H,1-2,6-7H2,(H,16,19)
InChIKeyWBOQWTNEQIZPGY-UHFFFAOYSA-N
MW325.17 g/mol
LogP0.63
Rot. Bonds2

About 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 104810318) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID104810318
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCNC2)C(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C12H13BrN4O2/c13-9-3-8(4-15-5-9)6-17-10(18)12(16-11(17)19)1-2-14-7-12/h3-5,14H,1-2,6-7H2,(H,16,19)
InChIKeyWBOQWTNEQIZPGY-UHFFFAOYSA-N
XLogP0.63
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 104810318) is 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCNC2)C(=O)N1Cc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is WBOQWTNEQIZPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c13-9-3-8(4-15-5-9)6-17-10(18)12(16-11(17)19)1-2-14-7-12/h3-5,14H,1-2,6-7H2,(H,16,19).
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 325.17 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 104810318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).