12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one

C14H8BrNO — CID 141486452

IUPAC12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one
SMILESO=c1nccc2cccc3c(Br)cccc3c1-2
InChIInChI=1S/C14H8BrNO/c15-12-6-2-5-11-10(12)4-1-3-9-7-8-16-14(17)13(9)11/h1-8H
InChIKeySIHUEZXSHXKXPH-UHFFFAOYSA-N
MW286.13 g/mol
LogP3.46
Rot. Bonds

About 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one

12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one (PubChem CID 141486452) has the molecular formula C14H8BrNO and a molecular weight of 286.13 g/mol. Its IUPAC name is 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one.

Molecular Properties

Compound Name12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one
PubChem CID141486452
Molecular FormulaC14H8BrNO
Molecular Weight286.13 g/mol
Exact Mass284.98
IUPAC Name12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one
SMILESO=c1nccc2cccc3c(Br)cccc3c1-2
InChIInChI=1S/C14H8BrNO/c15-12-6-2-5-11-10(12)4-1-3-9-7-8-16-14(17)13(9)11/h1-8H
InChIKeySIHUEZXSHXKXPH-UHFFFAOYSA-N
XLogP3.46
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one?
The IUPAC name of 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one (CID 141486452) is 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one.
What is the SMILES notation for 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one?
The canonical SMILES for 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one is O=c1nccc2cccc3c(Br)cccc3c1-2.
What is the InChIKey of 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one?
The InChIKey is SIHUEZXSHXKXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO/c15-12-6-2-5-11-10(12)4-1-3-9-7-8-16-14(17)13(9)11/h1-8H.
What are the key properties of 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one?
12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one has a molecular weight of 286.13 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one is sourced from PubChem (CID 141486452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).