(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione

C10H11BrO2 — CID 11139326

IUPAC(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione
SMILESO=C1[C@H]2C[C@H]3C[C@@H]1C(Br)[C@@H](C2)C3=O
InChIInChI=1S/C10H11BrO2/c11-8-6-2-4-1-5(10(6)13)3-7(8)9(4)12/h4-8H,1-3H2/t4-,5-,6+,7+/m0/s1
InChIKeySUAVLQQWUUFEBF-VWDOSNQTSA-N
MW243.10 g/mol
LogP1.56
Rot. Bonds

About (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione

(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione (PubChem CID 11139326) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione.

Molecular Properties

Compound Name(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione
PubChem CID11139326
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione
SMILESO=C1[C@H]2C[C@H]3C[C@@H]1C(Br)[C@@H](C2)C3=O
InChIInChI=1S/C10H11BrO2/c11-8-6-2-4-1-5(10(6)13)3-7(8)9(4)12/h4-8H,1-3H2/t4-,5-,6+,7+/m0/s1
InChIKeySUAVLQQWUUFEBF-VWDOSNQTSA-N
XLogP1.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5S,7S)-4-bromoadamantane-2,6-dione?
The IUPAC name of (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione (CID 11139326) is (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione.
What is the SMILES notation for (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione?
The canonical SMILES for (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione is O=C1[C@H]2C[C@H]3C[C@@H]1C(Br)[C@@H](C2)C3=O.
What is the InChIKey of (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione?
The InChIKey is SUAVLQQWUUFEBF-VWDOSNQTSA-N. The full InChI is InChI=1S/C10H11BrO2/c11-8-6-2-4-1-5(10(6)13)3-7(8)9(4)12/h4-8H,1-3H2/t4-,5-,6+,7+/m0/s1.
What are the key properties of (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione?
(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione has a molecular weight of 243.10 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7S)-4-bromoadamantane-2,6-dione is sourced from PubChem (CID 11139326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).