1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

C20H24BrNO3 — CID 142301865

IUPAC1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCC1COC2(C=CC(=O)C=C2)N(C(C)C)C1=O.Cc1cccc(Br)c1
InChIInChI=1S/C13H17NO3.C7H7Br/c1-9(2)14-12(16)10(3)8-17-13(14)6-4-11(15)5-7-13;1-6-3-2-4-7(8)5-6/h4-7,9-10H,8H2,1-3H3;2-5H,1H3
InChIKeySJDIJMYXSIJFDD-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.04
Rot. Bonds1

About 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (PubChem CID 142301865) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
PubChem CID142301865
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCC1COC2(C=CC(=O)C=C2)N(C(C)C)C1=O.Cc1cccc(Br)c1
InChIInChI=1S/C13H17NO3.C7H7Br/c1-9(2)14-12(16)10(3)8-17-13(14)6-4-11(15)5-7-13;1-6-3-2-4-7(8)5-6/h4-7,9-10H,8H2,1-3H3;2-5H,1H3
InChIKeySJDIJMYXSIJFDD-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The IUPAC name of 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (CID 142301865) is 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.
What is the SMILES notation for 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The canonical SMILES for 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is CC1COC2(C=CC(=O)C=C2)N(C(C)C)C1=O.Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The InChIKey is SJDIJMYXSIJFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C7H7Br/c1-9(2)14-12(16)10(3)8-17-13(14)6-4-11(15)5-7-13;1-6-3-2-4-7(8)5-6/h4-7,9-10H,8H2,1-3H3;2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione has a molecular weight of 406.32 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;3-methyl-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is sourced from PubChem (CID 142301865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).