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

C15H19BrN2O — CID 91259742

IUPAC3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESCc1ccc(CN2CCC3(C=C(Br)NO3)CC2)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/h2-5,10,17H,6-9,11H2,1H3
InChIKeyQEINESLZHVIJEK-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.10
Rot. Bonds2

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

3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 91259742) 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-3-ene.

Molecular Properties

Compound Name3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID91259742
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-3-ene
SMILESCc1ccc(CN2CCC3(C=C(Br)NO3)CC2)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/h2-5,10,17H,6-9,11H2,1H3
InChIKeyQEINESLZHVIJEK-UHFFFAOYSA-N
XLogP3.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134931
3-Bromo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91283152
4-(Aminomethyl)-1-[(4-methylphenyl)methyl]piperidin-4-ol
CID 20137965
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 39083032
3-Bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134947
3-Bromo-8-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90871222
3-Bromo-8-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90949097
3-Bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90962808
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91070069
8-Benzyl-6-methyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91205266
3-Bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91278124
3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91310425

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 91259742) is 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is Cc1ccc(CN2CCC3(C=C(Br)NO3)CC2)cc1.
What is the InChIKey of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is QEINESLZHVIJEK-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/h2-5,10,17H,6-9,11H2,1H3.
What are the key properties of 3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 323.23 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 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-3-ene is sourced from PubChem (CID 91259742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).