3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H10O3 — CID 22620607

IUPAC3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=CC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C9H10O3/c10-4-7-5-1-2-6(3-5)8(7)9(11)12/h1-2,4-8H,3H2,(H,11,12)
InChIKeyFKLKKNNNHXPZDB-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.71
Rot. Bonds2

About 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22620607) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22620607
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=CC1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C9H10O3/c10-4-7-5-1-2-6(3-5)8(7)9(11)12/h1-2,4-8H,3H2,(H,11,12)
InChIKeyFKLKKNNNHXPZDB-UHFFFAOYSA-N
XLogP0.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbaldehyde
CID 152840581
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid
CID 123608731
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
3-formyl-N-methyl-N-(trifluoromethylsulfanyloxy)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143963192
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130996457
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
CID 13163688
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150

Frequently Asked Questions

What is the IUPAC name of 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22620607) is 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=CC1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FKLKKNNNHXPZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-4-7-5-1-2-6(3-5)8(7)9(11)12/h1-2,4-8H,3H2,(H,11,12).
What are the key properties of 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22620607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).