3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one

C15H16BrNO2 — CID 67515287

IUPAC3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one
SMILESCc1ccc(C2=NOC3(CCCCC3)C2=O)cc1Br
InChIInChI=1S/C15H16BrNO2/c1-10-5-6-11(9-12(10)16)13-14(18)15(19-17-13)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyVERVTGPBSDBSFE-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.76
Rot. Bonds1

About 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one

3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one (PubChem CID 67515287) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one
PubChem CID67515287
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one
SMILESCc1ccc(C2=NOC3(CCCCC3)C2=O)cc1Br
InChIInChI=1S/C15H16BrNO2/c1-10-5-6-11(9-12(10)16)13-14(18)15(19-17-13)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyVERVTGPBSDBSFE-UHFFFAOYSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one (CID 67515287) is 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one is Cc1ccc(C2=NOC3(CCCCC3)C2=O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one?
The InChIKey is VERVTGPBSDBSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-10-5-6-11(9-12(10)16)13-14(18)15(19-17-13)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one?
3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one has a molecular weight of 322.20 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 67515287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).