5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C10H9F2NO2 — CID 70317219

IUPAC5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C10H9F2NO2/c11-8-1-2-9(12)7-5-13(10(14)15)4-3-6(7)8/h1-2H,3-5H2,(H,14,15)
InChIKeyWZWRBYZBXQVCAC-UHFFFAOYSA-N
MW213.18 g/mol
LogP2.00
Rot. Bonds

About 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 70317219) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID70317219
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C10H9F2NO2/c11-8-1-2-9(12)7-5-13(10(14)15)4-3-6(7)8/h1-2H,3-5H2,(H,14,15)
InChIKeyWZWRBYZBXQVCAC-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 70317219) is 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is WZWRBYZBXQVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c11-8-1-2-9(12)7-5-13(10(14)15)4-3-6(7)8/h1-2H,3-5H2,(H,14,15).
What are the key properties of 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 213.18 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 70317219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).