6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione

C14H14BrNO2 — CID 162787502

IUPAC6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
SMILESCC1CC(C)(C)N2C(=O)C(=O)c3cc(Br)cc1c32
InChIInChI=1S/C14H14BrNO2/c1-7-6-14(2,3)16-11-9(7)4-8(15)5-10(11)12(17)13(16)18/h4-5,7H,6H2,1-3H3
InChIKeyYBSNMFSPSCKRAG-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.26
Rot. Bonds

About 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione

6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione (PubChem CID 162787502) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione.

Molecular Properties

Compound Name6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
PubChem CID162787502
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
SMILESCC1CC(C)(C)N2C(=O)C(=O)c3cc(Br)cc1c32
InChIInChI=1S/C14H14BrNO2/c1-7-6-14(2,3)16-11-9(7)4-8(15)5-10(11)12(17)13(16)18/h4-5,7H,6H2,1-3H3
InChIKeyYBSNMFSPSCKRAG-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The IUPAC name of 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione (CID 162787502) is 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione.
What is the SMILES notation for 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The canonical SMILES for 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione is CC1CC(C)(C)N2C(=O)C(=O)c3cc(Br)cc1c32.
What is the InChIKey of 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The InChIKey is YBSNMFSPSCKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-7-6-14(2,3)16-11-9(7)4-8(15)5-10(11)12(17)13(16)18/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione has a molecular weight of 308.18 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione is sourced from PubChem (CID 162787502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).