3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C15H19BrN2O — CID 58134947

IUPAC3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCc1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1
InChIInChI=1S/C15H19BrN2O/c1-12-2-4-13(5-3-12)11-18-8-6-15(7-9-18)10-14(16)17-19-15/h2-5H,6-11H2,1H3
InChIKeyNHAIIBMMIUGFOU-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.46
Rot. Bonds2

About 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 58134947) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID58134947
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCc1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1
InChIInChI=1S/C15H19BrN2O/c1-12-2-4-13(5-3-12)11-18-8-6-15(7-9-18)10-14(16)17-19-15/h2-5H,6-11H2,1H3
InChIKeyNHAIIBMMIUGFOU-UHFFFAOYSA-N
XLogP3.46
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 58134947) is 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is Cc1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1.
What is the InChIKey of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is NHAIIBMMIUGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-12-2-4-13(5-3-12)11-18-8-6-15(7-9-18)10-14(16)17-19-15/h2-5H,6-11H2,1H3.
What are the key properties of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 323.23 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 58134947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).