(1R,3S,4S,9R)-4,9-dibromoadamantan-2-one

C10H12Br2O — CID 638220

IUPAC(1R,3S,4S,9R)-4,9-dibromoadamantan-2-one
SMILESO=C1[C@H]2CC3CC([C@@H](Br)[C@H]1C3)[C@@H]2Br
InChIInChI=1S/C10H12Br2O/c11-8-5-1-4-2-6(8)10(13)7(3-4)9(5)12/h4-9H,1-3H2/t4?,5?,6-,7+,8-,9+
InChIKeyUYZFNMCEKDFJEC-PTWRQJBVSA-N
MW308.01 g/mol
LogP2.76
Rot. Bonds

About (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one

(1R,3S,4S,9R)-4,9-dibromoadamantan-2-one (PubChem CID 638220) has the molecular formula C10H12Br2O and a molecular weight of 308.01 g/mol. Its IUPAC name is (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one.

Molecular Properties

Compound Name(1R,3S,4S,9R)-4,9-dibromoadamantan-2-one
PubChem CID638220
Molecular FormulaC10H12Br2O
Molecular Weight308.01 g/mol
Exact Mass305.93
IUPAC Name(1R,3S,4S,9R)-4,9-dibromoadamantan-2-one
SMILESO=C1[C@H]2CC3CC([C@@H](Br)[C@H]1C3)[C@@H]2Br
InChIInChI=1S/C10H12Br2O/c11-8-5-1-4-2-6(8)10(13)7(3-4)9(5)12/h4-9H,1-3H2/t4?,5?,6-,7+,8-,9+
InChIKeyUYZFNMCEKDFJEC-PTWRQJBVSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.01
LogP ≤ 52.76
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,9R)-4,9-dibromoadamantan-2-one?
The IUPAC name of (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one (CID 638220) is (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one.
What is the SMILES notation for (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one?
The canonical SMILES for (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one is O=C1[C@H]2CC3CC([C@@H](Br)[C@H]1C3)[C@@H]2Br.
What is the InChIKey of (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one?
The InChIKey is UYZFNMCEKDFJEC-PTWRQJBVSA-N. The full InChI is InChI=1S/C10H12Br2O/c11-8-5-1-4-2-6(8)10(13)7(3-4)9(5)12/h4-9H,1-3H2/t4?,5?,6-,7+,8-,9+.
What are the key properties of (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one?
(1R,3S,4S,9R)-4,9-dibromoadamantan-2-one has a molecular weight of 308.01 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,9R)-4,9-dibromoadamantan-2-one is sourced from PubChem (CID 638220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).