8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C13H15BrN4O3 — CID 60709446

IUPAC8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cc(Br)cc1C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C13H15BrN4O3/c1-17-7-8(14)6-9(17)10(19)18-4-2-13(3-5-18)11(20)15-12(21)16-13/h6-7H,2-5H2,1H3,(H2,15,16,20,21)
InChIKeyBVTKGAKNKMVGBY-UHFFFAOYSA-N
MW355.19 g/mol
LogP0.60
Rot. Bonds1

About 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 60709446) has the molecular formula C13H15BrN4O3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID60709446
Molecular FormulaC13H15BrN4O3
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Name8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cc(Br)cc1C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C13H15BrN4O3/c1-17-7-8(14)6-9(17)10(19)18-4-2-13(3-5-18)11(20)15-12(21)16-13/h6-7H,2-5H2,1H3,(H2,15,16,20,21)
InChIKeyBVTKGAKNKMVGBY-UHFFFAOYSA-N
XLogP0.60
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 50.60
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 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 60709446) is 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1cc(Br)cc1C(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BVTKGAKNKMVGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O3/c1-17-7-8(14)6-9(17)10(19)18-4-2-13(3-5-18)11(20)15-12(21)16-13/h6-7H,2-5H2,1H3,(H2,15,16,20,21).
What are the key properties of 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 355.19 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 60709446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).