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

C14H16BrClN2O — CID 58134894

IUPAC3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESClc1cccc(CN2CCC3(CC2)CC(Br)=NO3)c1
InChIInChI=1S/C14H16BrClN2O/c15-13-9-14(19-17-13)4-6-18(7-5-14)10-11-2-1-3-12(16)8-11/h1-3,8H,4-7,9-10H2
InChIKeyCRGPFLGDALQETF-UHFFFAOYSA-N
MW343.65 g/mol
LogP3.80
Rot. Bonds2

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

3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 58134894) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID58134894
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESClc1cccc(CN2CCC3(CC2)CC(Br)=NO3)c1
InChIInChI=1S/C14H16BrClN2O/c15-13-9-14(19-17-13)4-6-18(7-5-14)10-11-2-1-3-12(16)8-11/h1-3,8H,4-7,9-10H2
InChIKeyCRGPFLGDALQETF-UHFFFAOYSA-N
XLogP3.80
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 58134894) is 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is Clc1cccc(CN2CCC3(CC2)CC(Br)=NO3)c1.
What is the InChIKey of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is CRGPFLGDALQETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c15-13-9-14(19-17-13)4-6-18(7-5-14)10-11-2-1-3-12(16)8-11/h1-3,8H,4-7,9-10H2.
What are the key properties of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 343.65 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 58134894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).