5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid

C11H9F2NO2 — CID 141148714

IUPAC5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(C=C(F)F)cc2C1
InChIInChI=1S/C11H9F2NO2/c12-10(13)4-7-1-2-8-5-14(11(15)16)6-9(8)3-7/h1-4H,5-6H2,(H,15,16)
InChIKeyRNEBZHQPCQUWII-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.92
Rot. Bonds1

About 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid

5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 141148714) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID141148714
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(C=C(F)F)cc2C1
InChIInChI=1S/C11H9F2NO2/c12-10(13)4-7-1-2-8-5-14(11(15)16)6-9(8)3-7/h1-4H,5-6H2,(H,15,16)
InChIKeyRNEBZHQPCQUWII-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid (CID 141148714) is 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid is O=C(O)N1Cc2ccc(C=C(F)F)cc2C1.
What is the InChIKey of 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is RNEBZHQPCQUWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-10(13)4-7-1-2-8-5-14(11(15)16)6-9(8)3-7/h1-4H,5-6H2,(H,15,16).
What are the key properties of 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid?
5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 225.19 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 141148714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).