3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

C17H16BrNO3 — CID 135365377

IUPAC3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)C(Cc2ccc(Br)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C17H16BrNO3/c1-19-16(21)13(10-12-2-4-14(18)5-3-12)11-22-17(19)8-6-15(20)7-9-17/h2-9,13H,10-11H2,1H3
InChIKeySJMJHPOZZUVDGV-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.49
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (PubChem CID 135365377) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
PubChem CID135365377
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)C(Cc2ccc(Br)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C17H16BrNO3/c1-19-16(21)13(10-12-2-4-14(18)5-3-12)11-22-17(19)8-6-15(20)7-9-17/h2-9,13H,10-11H2,1H3
InChIKeySJMJHPOZZUVDGV-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (CID 135365377) is 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is CN1C(=O)C(Cc2ccc(Br)cc2)COC12C=CC(=O)C=C2.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The InChIKey is SJMJHPOZZUVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-19-16(21)13(10-12-2-4-14(18)5-3-12)11-22-17(19)8-6-15(20)7-9-17/h2-9,13H,10-11H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione has a molecular weight of 362.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is sourced from PubChem (CID 135365377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).