3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione

C16H15BrFNO3 — CID 67375580

IUPAC3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
SMILESCc1cc(F)c(Br)cc1C1=C(O)C2(CCC(=O)CC2)NC1=O
InChIInChI=1S/C16H15BrFNO3/c1-8-6-12(18)11(17)7-10(8)13-14(21)16(19-15(13)22)4-2-9(20)3-5-16/h6-7,21H,2-5H2,1H3,(H,19,22)
InChIKeyHKDLAWGLJSSIGX-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.18
Rot. Bonds1

About 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione

3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione (PubChem CID 67375580) has the molecular formula C16H15BrFNO3 and a molecular weight of 368.20 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
PubChem CID67375580
Molecular FormulaC16H15BrFNO3
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Name3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
SMILESCc1cc(F)c(Br)cc1C1=C(O)C2(CCC(=O)CC2)NC1=O
InChIInChI=1S/C16H15BrFNO3/c1-8-6-12(18)11(17)7-10(8)13-14(21)16(19-15(13)22)4-2-9(20)3-5-16/h6-7,21H,2-5H2,1H3,(H,19,22)
InChIKeyHKDLAWGLJSSIGX-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione (CID 67375580) is 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione is Cc1cc(F)c(Br)cc1C1=C(O)C2(CCC(=O)CC2)NC1=O.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione?
The InChIKey is HKDLAWGLJSSIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO3/c1-8-6-12(18)11(17)7-10(8)13-14(21)16(19-15(13)22)4-2-9(20)3-5-16/h6-7,21H,2-5H2,1H3,(H,19,22).
What are the key properties of 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione?
3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione has a molecular weight of 368.20 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione is sourced from PubChem (CID 67375580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).