1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

C10H13BrO2 — CID 5198403

IUPAC1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1(CBr)C(=O)C2=O
InChIInChI=1S/C10H13BrO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3
InChIKeyXJXZFLDQSFSDQK-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.96
Rot. Bonds1

About 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 5198403) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID5198403
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1(CBr)C(=O)C2=O
InChIInChI=1S/C10H13BrO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3
InChIKeyXJXZFLDQSFSDQK-UHFFFAOYSA-N
XLogP1.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione (CID 5198403) is 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)C2CCC1(CBr)C(=O)C2=O.
What is the InChIKey of 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is XJXZFLDQSFSDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione?
1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 245.12 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 5198403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).