3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H12O3 — CID 54772496

IUPAC3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1c1ccco1
InChIInChI=1S/C12H12O3/c13-12(14)11-8-4-3-7(6-8)10(11)9-2-1-5-15-9/h1-5,7-8,10-11H,6H2,(H,13,14)
InChIKeyJTTOCBASMSTAJI-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.27
Rot. Bonds2

About 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 54772496) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID54772496
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1c1ccco1
InChIInChI=1S/C12H12O3/c13-12(14)11-8-4-3-7(6-8)10(11)9-2-1-5-15-9/h1-5,7-8,10-11H,6H2,(H,13,14)
InChIKeyJTTOCBASMSTAJI-UHFFFAOYSA-N
XLogP2.27
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(furan-2-yl)cyclobutane-1,3-dicarboxylic acid
CID 137370721
(1S,2S,3R,4R)-3-(furan-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 102059336
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 72796024
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452
(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 11961766
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 73154357
3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68970816
3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91481868
N-benzyl-3-(furan-2-yl)bicyclo[2.2.1]hept-5-en-2-amine
CID 54772514
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 54772496) is 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JTTOCBASMSTAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(14)11-8-4-3-7(6-8)10(11)9-2-1-5-15-9/h1-5,7-8,10-11H,6H2,(H,13,14).
What are the key properties of 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 204.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 54772496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).