6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one

C13H11BrN2O — CID 58574280

IUPAC6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ccc(Br)cc2nc2n1CCC1CC21
InChIInChI=1S/C13H11BrN2O/c14-8-1-2-9-11(6-8)15-12-10-5-7(10)3-4-16(12)13(9)17/h1-2,6-7,10H,3-5H2
InChIKeyCFVRPVJCCSKFQV-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.67
Rot. Bonds

About 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one

6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 58574280) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
PubChem CID58574280
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ccc(Br)cc2nc2n1CCC1CC21
InChIInChI=1S/C13H11BrN2O/c14-8-1-2-9-11(6-8)15-12-10-5-7(10)3-4-16(12)13(9)17/h1-2,6-7,10H,3-5H2
InChIKeyCFVRPVJCCSKFQV-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one (CID 58574280) is 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one is O=c1c2ccc(Br)cc2nc2n1CCC1CC21.
What is the InChIKey of 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is CFVRPVJCCSKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c14-8-1-2-9-11(6-8)15-12-10-5-7(10)3-4-16(12)13(9)17/h1-2,6-7,10H,3-5H2.
What are the key properties of 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one?
6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 291.15 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 58574280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).