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

C10H14Br2O — CID 50936536

IUPAC(1R,3S,4S,7S)-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-KKHAAJSZSA-N
MW310.03 g/mol
LogP3.15
Rot. Bonds1

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

(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 50936536) has the molecular formula C10H14Br2O and a molecular weight of 310.03 g/mol. Its IUPAC name is (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID50936536
Molecular FormulaC10H14Br2O
Molecular Weight310.03 g/mol
Exact Mass307.94
IUPAC Name(1R,3S,4S,7S)-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-KKHAAJSZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 50936536) is (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3S,4S,7S)-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 (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DCDNKSJBRIJYEC-KKHAAJSZSA-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 (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,3S,4S,7S)-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 (1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 50936536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).