3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C13H12BrNO — CID 154882482

IUPAC3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1c(Br)c(=O)n2c3c(cccc13)CCC2
InChIInChI=1S/C13H12BrNO/c1-8-10-6-2-4-9-5-3-7-15(12(9)10)13(16)11(8)14/h2,4,6H,3,5,7H2,1H3
InChIKeyKXMNVOGFQVKFEA-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.02
Rot. Bonds

About 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 154882482) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID154882482
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1c(Br)c(=O)n2c3c(cccc13)CCC2
InChIInChI=1S/C13H12BrNO/c1-8-10-6-2-4-9-5-3-7-15(12(9)10)13(16)11(8)14/h2,4,6H,3,5,7H2,1H3
InChIKeyKXMNVOGFQVKFEA-UHFFFAOYSA-N
XLogP3.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 154882482) is 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is Cc1c(Br)c(=O)n2c3c(cccc13)CCC2.
What is the InChIKey of 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is KXMNVOGFQVKFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-8-10-6-2-4-9-5-3-7-15(12(9)10)13(16)11(8)14/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 278.15 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 154882482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).