(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C10H9BrO — CID 10955230

IUPAC(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C[C@]2(Br)[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H9BrO/c11-10-4-3-8(12)9(10)6-1-2-7(10)5-6/h1-4,6-7,9H,5H2/t6-,7+,9+,10-/m1/s1
InChIKeyKHVXIUNXAUSFEJ-GOZTYBTRSA-N
MW225.09 g/mol
LogP2.08
Rot. Bonds

About (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 10955230) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID10955230
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C=C[C@]2(Br)[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C10H9BrO/c11-10-4-3-8(12)9(10)6-1-2-7(10)5-6/h1-4,6-7,9H,5H2/t6-,7+,9+,10-/m1/s1
InChIKeyKHVXIUNXAUSFEJ-GOZTYBTRSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one
CID 98557730
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
2,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 12920439
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
CID 10921361
(1S,2S,7R,8R)-2,4,5-tris(methylsulfanyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 15642721
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
CID 87492042
(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1308998
2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 6360147

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 10955230) is (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C=C[C@]2(Br)[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is KHVXIUNXAUSFEJ-GOZTYBTRSA-N. The full InChI is InChI=1S/C10H9BrO/c11-10-4-3-8(12)9(10)6-1-2-7(10)5-6/h1-4,6-7,9H,5H2/t6-,7+,9+,10-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 225.09 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 10955230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).