(1S,3S,4R,5R,7R)-4-bromoadamantan-2-one

C10H13BrO — CID 638219

IUPAC(1S,3S,4R,5R,7R)-4-bromoadamantan-2-one
SMILESO=C1[C@H]2C[C@@H]3C[C@H](C2)[C@@H](Br)[C@H]1C3
InChIInChI=1S/C10H13BrO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2/t5-,6+,7-,8+,9+/m0/s1
InChIKeyFTYOJSPBIJRJOB-KVEIKIFDSA-N
MW229.12 g/mol
LogP2.38
Rot. Bonds

About (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one

(1S,3S,4R,5R,7R)-4-bromoadamantan-2-one (PubChem CID 638219) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one.

Molecular Properties

Compound Name(1S,3S,4R,5R,7R)-4-bromoadamantan-2-one
PubChem CID638219
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name(1S,3S,4R,5R,7R)-4-bromoadamantan-2-one
SMILESO=C1[C@H]2C[C@@H]3C[C@H](C2)[C@@H](Br)[C@H]1C3
InChIInChI=1S/C10H13BrO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2/t5-,6+,7-,8+,9+/m0/s1
InChIKeyFTYOJSPBIJRJOB-KVEIKIFDSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.38
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 (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one?
The IUPAC name of (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one (CID 638219) is (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one.
What is the SMILES notation for (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one?
The canonical SMILES for (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one is O=C1[C@H]2C[C@@H]3C[C@H](C2)[C@@H](Br)[C@H]1C3.
What is the InChIKey of (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one?
The InChIKey is FTYOJSPBIJRJOB-KVEIKIFDSA-N. The full InChI is InChI=1S/C10H13BrO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2/t5-,6+,7-,8+,9+/m0/s1.
What are the key properties of (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one?
(1S,3S,4R,5R,7R)-4-bromoadamantan-2-one has a molecular weight of 229.12 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R,7R)-4-bromoadamantan-2-one is sourced from PubChem (CID 638219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).