2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid

C12H13NO2 — CID 744593

IUPAC2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESC=CCN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C12H13NO2/c1-2-5-13-7-10-4-3-9(12(14)15)6-11(10)8-13/h2-4,6H,1,5,7-8H2,(H,14,15)
InChIKeyWHGFCGQHYATRGY-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.89
Rot. Bonds3

About 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid

2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 744593) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID744593
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid
SMILESC=CCN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C12H13NO2/c1-2-5-13-7-10-4-3-9(12(14)15)6-11(10)8-13/h2-4,6H,1,5,7-8H2,(H,14,15)
InChIKeyWHGFCGQHYATRGY-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid (CID 744593) is 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid is C=CCN1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is WHGFCGQHYATRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-5-13-7-10-4-3-9(12(14)15)6-11(10)8-13/h2-4,6H,1,5,7-8H2,(H,14,15).
What are the key properties of 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid?
2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 744593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).