9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

C14H12BrNO2 — CID 66490742

IUPAC9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESCC1(C)C=C(CBr)c2cccc3c2N1C(=O)C3=O
InChIInChI=1S/C14H12BrNO2/c1-14(2)6-8(7-15)9-4-3-5-10-11(9)16(14)13(18)12(10)17/h3-6H,7H2,1-2H3
InChIKeyVGUPYDNRPLDYQF-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.79
Rot. Bonds1

About 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (PubChem CID 66490742) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.

Molecular Properties

Compound Name9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
PubChem CID66490742
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESCC1(C)C=C(CBr)c2cccc3c2N1C(=O)C3=O
InChIInChI=1S/C14H12BrNO2/c1-14(2)6-8(7-15)9-4-3-5-10-11(9)16(14)13(18)12(10)17/h3-6H,7H2,1-2H3
InChIKeyVGUPYDNRPLDYQF-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The IUPAC name of 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (CID 66490742) is 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.
What is the SMILES notation for 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The canonical SMILES for 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione is CC1(C)C=C(CBr)c2cccc3c2N1C(=O)C3=O.
What is the InChIKey of 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The InChIKey is VGUPYDNRPLDYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-14(2)6-8(7-15)9-4-3-5-10-11(9)16(14)13(18)12(10)17/h3-6H,7H2,1-2H3.
What are the key properties of 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione has a molecular weight of 306.16 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione is sourced from PubChem (CID 66490742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).