2-bicyclo[2.2.1]hept-5-enyl methyl carbonate

C9H12O3 — CID 19379180

IUPAC2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
SMILESCOC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C9H12O3/c1-11-9(10)12-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyFUGHODOZKDZPNA-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.73
Rot. Bonds1

About 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate

2-bicyclo[2.2.1]hept-5-enyl methyl carbonate (PubChem CID 19379180) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
PubChem CID19379180
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
SMILESCOC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C9H12O3/c1-11-9(10)12-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyFUGHODOZKDZPNA-UHFFFAOYSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate
CID 69302546
1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate
CID 22616782
2-bicyclo[2.2.1]hept-5-enyl 2-(diethylamino)ethyl carbonate
CID 69302957
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492912
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492910
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] formate
CID 101061525
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid
CID 174991397
2-bicyclo[2.2.1]hept-5-enyl 2-(trifluoromethylsulfonylamino)acetate
CID 159476126
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate (CID 19379180) is 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate is COC(=O)OC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate?
The InChIKey is FUGHODOZKDZPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9(10)12-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate?
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate has a molecular weight of 168.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl methyl carbonate is sourced from PubChem (CID 19379180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).