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

C16H17BrN2O — CID 58134958

IUPAC3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESC#Cc1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1
InChIInChI=1S/C16H17BrN2O/c1-2-13-3-5-14(6-4-13)12-19-9-7-16(8-10-19)11-15(17)18-20-16/h1,3-6H,7-12H2
InChIKeyWOGSIPXNUBAVKM-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.13
Rot. Bonds2

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

3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 58134958) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID58134958
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESC#Cc1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1
InChIInChI=1S/C16H17BrN2O/c1-2-13-3-5-14(6-4-13)12-19-9-7-16(8-10-19)11-15(17)18-20-16/h1,3-6H,7-12H2
InChIKeyWOGSIPXNUBAVKM-UHFFFAOYSA-N
XLogP3.13
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 58134958) is 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is C#Cc1ccc(CN2CCC3(CC2)CC(Br)=NO3)cc1.
What is the InChIKey of 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is WOGSIPXNUBAVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-2-13-3-5-14(6-4-13)12-19-9-7-16(8-10-19)11-15(17)18-20-16/h1,3-6H,7-12H2.
What are the key properties of 3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
3-bromo-8-[(4-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 333.23 g/mol, XLogP of 3.13, 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-ethynylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 58134958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).