4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione

C15H17BrN2O2 — CID 71017128

IUPAC4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
SMILESCc1cc(N2C(=O)CC3CCC(CC2=O)N3)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-9-6-12(4-5-13(9)16)18-14(19)7-10-2-3-11(17-10)8-15(18)20/h4-6,10-11,17H,2-3,7-8H2,1H3
InChIKeyFETRPIKEAGNLBB-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.53
Rot. Bonds1

About 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione

4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione (PubChem CID 71017128) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
PubChem CID71017128
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
SMILESCc1cc(N2C(=O)CC3CCC(CC2=O)N3)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-9-6-12(4-5-13(9)16)18-14(19)7-10-2-3-11(17-10)8-15(18)20/h4-6,10-11,17H,2-3,7-8H2,1H3
InChIKeyFETRPIKEAGNLBB-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione (CID 71017128) is 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione is Cc1cc(N2C(=O)CC3CCC(CC2=O)N3)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione?
The InChIKey is FETRPIKEAGNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-6-12(4-5-13(9)16)18-14(19)7-10-2-3-11(17-10)8-15(18)20/h4-6,10-11,17H,2-3,7-8H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione?
4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione has a molecular weight of 337.22 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione is sourced from PubChem (CID 71017128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).