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

C12H10BrNO2 — CID 54687818

IUPAC3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1c(Br)c(O)c2cccc3c2n1CCC3
InChIInChI=1S/C12H10BrNO2/c13-9-11(15)8-5-1-3-7-4-2-6-14(10(7)8)12(9)16/h1,3,5,15H,2,4,6H2
InChIKeyPZCUTVMMDXJWOP-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.42
Rot. Bonds

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

3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 54687818) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID54687818
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1c(Br)c(O)c2cccc3c2n1CCC3
InChIInChI=1S/C12H10BrNO2/c13-9-11(15)8-5-1-3-7-4-2-6-14(10(7)8)12(9)16/h1,3,5,15H,2,4,6H2
InChIKeyPZCUTVMMDXJWOP-UHFFFAOYSA-N
XLogP2.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 154882482
4-hydroxy-3-(thiolan-1-ium-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 110273026
3-anilino-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 54718985
N-(2-bromophenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54688570
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
N-cycloheptyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54695774
N-butan-2-yl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676416
3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 135430122
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
CID 54708192
4-hydroxy-2-oxo-N-pyrazin-2-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54717962
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium chloride
CID 54741233

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 54687818) is 3-bromo-4-hydroxy-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-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=c1c(Br)c(O)c2cccc3c2n1CCC3.
What is the InChIKey of 3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is PZCUTVMMDXJWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c13-9-11(15)8-5-1-3-7-4-2-6-14(10(7)8)12(9)16/h1,3,5,15H,2,4,6H2.
What are the key properties of 3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 280.12 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 54687818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).