6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

C12H10BrNO — CID 133221287

IUPAC6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCC1Cc2cc(Br)cc3c(=O)ccn1c23
InChIInChI=1S/C12H10BrNO/c1-7-4-8-5-9(13)6-10-11(15)2-3-14(7)12(8)10/h2-3,5-7H,4H2,1H3
InChIKeyVLHWFHROCLCPLP-UHFFFAOYSA-N
MW264.12 g/mol
LogP2.88
Rot. Bonds

About 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (PubChem CID 133221287) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.

Molecular Properties

Compound Name6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
PubChem CID133221287
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCC1Cc2cc(Br)cc3c(=O)ccn1c23
InChIInChI=1S/C12H10BrNO/c1-7-4-8-5-9(13)6-10-11(15)2-3-14(7)12(8)10/h2-3,5-7H,4H2,1H3
InChIKeyVLHWFHROCLCPLP-UHFFFAOYSA-N
XLogP2.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The IUPAC name of 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (CID 133221287) is 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.
What is the SMILES notation for 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The canonical SMILES for 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is CC1Cc2cc(Br)cc3c(=O)ccn1c23.
What is the InChIKey of 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The InChIKey is VLHWFHROCLCPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO/c1-7-4-8-5-9(13)6-10-11(15)2-3-14(7)12(8)10/h2-3,5-7H,4H2,1H3.
What are the key properties of 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one has a molecular weight of 264.12 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is sourced from PubChem (CID 133221287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).