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

C10H5BrN2O — CID 163258636

IUPAC7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESO=C1Nc2ccnc3c(Br)ccc1c23
InChIInChI=1S/C10H5BrN2O/c11-6-2-1-5-8-7(13-10(5)14)3-4-12-9(6)8/h1-4H,(H,13,14)
InChIKeyQFVXOAKLVMJFIX-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.56
Rot. Bonds

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

7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (PubChem CID 163258636) has the molecular formula C10H5BrN2O and a molecular weight of 249.07 g/mol. Its IUPAC name is 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.

Molecular Properties

Compound Name7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
PubChem CID163258636
Molecular FormulaC10H5BrN2O
Molecular Weight249.07 g/mol
Exact Mass247.96
IUPAC Name7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESO=C1Nc2ccnc3c(Br)ccc1c23
InChIInChI=1S/C10H5BrN2O/c11-6-2-1-5-8-7(13-10(5)14)3-4-12-9(6)8/h1-4H,(H,13,14)
InChIKeyQFVXOAKLVMJFIX-UHFFFAOYSA-N
XLogP2.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The IUPAC name of 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (CID 163258636) is 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.
What is the SMILES notation for 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The canonical SMILES for 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is O=C1Nc2ccnc3c(Br)ccc1c23.
What is the InChIKey of 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The InChIKey is QFVXOAKLVMJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O/c11-6-2-1-5-8-7(13-10(5)14)3-4-12-9(6)8/h1-4H,(H,13,14).
What are the key properties of 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one has a molecular weight of 249.07 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is sourced from PubChem (CID 163258636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).