7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium

C13H10CrO5 — CID 134872418

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
SMILESCC(=O)OC1Cc2ccccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C10H10O2.3CO.Cr/c1-7(11)12-10-6-8-4-2-3-5-9(8)10;3*1-2;/h2-5,10H,6H2,1H3;;;;
InChIKeyBKGSWFMDLCSSDL-UHFFFAOYSA-N
MW298.21 g/mol
LogP1.73
Rot. Bonds1

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium

7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium (PubChem CID 134872418) has the molecular formula C13H10CrO5 and a molecular weight of 298.21 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
PubChem CID134872418
Molecular FormulaC13H10CrO5
Molecular Weight298.21 g/mol
Exact Mass297.99
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
SMILESCC(=O)OC1Cc2ccccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C10H10O2.3CO.Cr/c1-7(11)12-10-6-8-4-2-3-5-9(8)10;3*1-2;/h2-5,10H,6H2,1H3;;;;
InChIKeyBKGSWFMDLCSSDL-UHFFFAOYSA-N
XLogP1.73
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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CID 7018923
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CID 4055527
[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl] acetate
CID 12616569
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495
(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate
CID 11834856
carbon monoxide;chromium;(1R,2R)-1-fluoro-2-methyl-2,3-dihydro-1H-indene
CID 11087375
(5-ethenyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl) acetate
CID 140709226
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717
[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate
CID 11449504
[1-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-inden-2-yl] acetate
CID 139247553
[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate
CID 10804321

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium (CID 134872418) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium is CC(=O)OC1Cc2ccccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium?
The InChIKey is BKGSWFMDLCSSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.3CO.Cr/c1-7(11)12-10-6-8-4-2-3-5-9(8)10;3*1-2;/h2-5,10H,6H2,1H3;;;;.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium?
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium has a molecular weight of 298.21 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium is sourced from PubChem (CID 134872418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).