(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

C10H14Br2O — CID 98043197

IUPAC(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@H]([C@H](Br)C1=O)[C@@]2(C)CBr
InChIInChI=1S/C10H14Br2O/c1-9-4-3-6(7(12)8(9)13)10(9,2)5-11/h6-7H,3-5H2,1-2H3/t6-,7+,9-,10-/m1/s1
InChIKeyDCDNKSJBRIJYEC-BKFJMODKSA-N
MW310.03 g/mol
LogP3.15
Rot. Bonds1

About (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98043197) has the molecular formula C10H14Br2O and a molecular weight of 310.03 g/mol. Its IUPAC name is (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98043197
Molecular FormulaC10H14Br2O
Molecular Weight310.03 g/mol
Exact Mass307.94
IUPAC Name(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@H]([C@H](Br)C1=O)[C@@]2(C)CBr
InChIInChI=1S/C10H14Br2O/c1-9-4-3-6(7(12)8(9)13)10(9,2)5-11/h6-7H,3-5H2,1-2H3/t6-,7+,9-,10-/m1/s1
InChIKeyDCDNKSJBRIJYEC-BKFJMODKSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 98043197) is (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@@]12CC[C@H]([C@H](Br)C1=O)[C@@]2(C)CBr.
What is the InChIKey of (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DCDNKSJBRIJYEC-BKFJMODKSA-N. The full InChI is InChI=1S/C10H14Br2O/c1-9-4-3-6(7(12)8(9)13)10(9,2)5-11/h6-7H,3-5H2,1-2H3/t6-,7+,9-,10-/m1/s1.
What are the key properties of (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 310.03 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98043197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).