3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one

C16H17BrClNO3 — CID 54708504

IUPAC3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)cc(Cl)c1C1=C(O)C2(CCOC(C)C2)NC1=O
InChIInChI=1S/C16H17BrClNO3/c1-8-5-10(17)6-11(18)12(8)13-14(20)16(19-15(13)21)3-4-22-9(2)7-16/h5-6,9,20H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyXIDQXRMEHLSGDT-UHFFFAOYSA-N
MW386.67 g/mol
LogP3.75
Rot. Bonds1

About 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one

3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 54708504) has the molecular formula C16H17BrClNO3 and a molecular weight of 386.67 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID54708504
Molecular FormulaC16H17BrClNO3
Molecular Weight386.67 g/mol
Exact Mass385.01
IUPAC Name3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Br)cc(Cl)c1C1=C(O)C2(CCOC(C)C2)NC1=O
InChIInChI=1S/C16H17BrClNO3/c1-8-5-10(17)6-11(18)12(8)13-14(20)16(19-15(13)21)3-4-22-9(2)7-16/h5-6,9,20H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyXIDQXRMEHLSGDT-UHFFFAOYSA-N
XLogP3.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one (CID 54708504) is 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one is Cc1cc(Br)cc(Cl)c1C1=C(O)C2(CCOC(C)C2)NC1=O.
What is the InChIKey of 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is XIDQXRMEHLSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO3/c1-8-5-10(17)6-11(18)12(8)13-14(20)16(19-15(13)21)3-4-22-9(2)7-16/h5-6,9,20H,3-4,7H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one?
3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 386.67 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-6-methylphenyl)-4-hydroxy-7-methyl-8-oxa-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54708504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).