2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

C13H9BrN2O3 — CID 10471284

IUPAC2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESCOc1cc(Br)c2nccc3c2c1N(C(C)=O)C3=O
InChIInChI=1S/C13H9BrN2O3/c1-6(17)16-12-9(19-2)5-8(14)11-10(12)7(13(16)18)3-4-15-11/h3-5H,1-2H3
InChIKeyYGUPRFGEFRPETR-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.51
Rot. Bonds1

About 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (PubChem CID 10471284) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.

Molecular Properties

Compound Name2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
PubChem CID10471284
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESCOc1cc(Br)c2nccc3c2c1N(C(C)=O)C3=O
InChIInChI=1S/C13H9BrN2O3/c1-6(17)16-12-9(19-2)5-8(14)11-10(12)7(13(16)18)3-4-15-11/h3-5H,1-2H3
InChIKeyYGUPRFGEFRPETR-UHFFFAOYSA-N
XLogP2.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The IUPAC name of 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (CID 10471284) is 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.
What is the SMILES notation for 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The canonical SMILES for 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is COc1cc(Br)c2nccc3c2c1N(C(C)=O)C3=O.
What is the InChIKey of 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The InChIKey is YGUPRFGEFRPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c1-6(17)16-12-9(19-2)5-8(14)11-10(12)7(13(16)18)3-4-15-11/h3-5H,1-2H3.
What are the key properties of 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one has a molecular weight of 321.13 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-9-bromo-11-methoxy-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is sourced from PubChem (CID 10471284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).