(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one

C14H11BrO — CID 98557730

IUPAC(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one
SMILESO=C1c2ccccc2[C@@]2(Br)[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C14H11BrO/c15-14-9-6-5-8(7-9)12(14)13(16)10-3-1-2-4-11(10)14/h1-6,8-9,12H,7H2/t8-,9-,12-,14+/m0/s1
InChIKeyWNAFIWGKXFIPGF-XYDQJSOLSA-N
MW275.14 g/mol
LogP3.30
Rot. Bonds

About (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one

(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one (PubChem CID 98557730) has the molecular formula C14H11BrO and a molecular weight of 275.14 g/mol. Its IUPAC name is (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one.

Molecular Properties

Compound Name(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one
PubChem CID98557730
Molecular FormulaC14H11BrO
Molecular Weight275.14 g/mol
Exact Mass274.00
IUPAC Name(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one
SMILESO=C1c2ccccc2[C@@]2(Br)[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C14H11BrO/c15-14-9-6-5-8(7-9)12(14)13(16)10-3-1-2-4-11(10)14/h1-6,8-9,12H,7H2/t8-,9-,12-,14+/m0/s1
InChIKeyWNAFIWGKXFIPGF-XYDQJSOLSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.30
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

(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
(1S,2S,6R,7R)-6-bromotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10955230
(1S,12R)-11-bromo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraen-10-one
CID 10518650
(1R,2R,10R,11R)-1,2-bis(4-fluorophenyl)pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-9,12-dione
CID 139095972
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
(1S,2S,6R,7R)-5-(benzylamino)-4,6-dichlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 101168414
2,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 12920439
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile
CID 127053093
(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione
CID 10091915
(1S,10S,11R,14R)-pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 99641371
(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
CID 134937240

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one?
The IUPAC name of (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one (CID 98557730) is (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one.
What is the SMILES notation for (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one?
The canonical SMILES for (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one is O=C1c2ccccc2[C@@]2(Br)[C@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one?
The InChIKey is WNAFIWGKXFIPGF-XYDQJSOLSA-N. The full InChI is InChI=1S/C14H11BrO/c15-14-9-6-5-8(7-9)12(14)13(16)10-3-1-2-4-11(10)14/h1-6,8-9,12H,7H2/t8-,9-,12-,14+/m0/s1.
What are the key properties of (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one?
(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one has a molecular weight of 275.14 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one is sourced from PubChem (CID 98557730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).