1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid

C10H11NO3 — CID 141400951

IUPAC1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C1NCC(C(=O)O)C2=C1C=CCC2
InChIInChI=1S/C10H11NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h2,4,8H,1,3,5H2,(H,11,12)(H,13,14)
InChIKeyDUVDEJPRGYLUOK-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.46
Rot. Bonds1

About 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid

1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 141400951) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid
PubChem CID141400951
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C1NCC(C(=O)O)C2=C1C=CCC2
InChIInChI=1S/C10H11NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h2,4,8H,1,3,5H2,(H,11,12)(H,13,14)
InChIKeyDUVDEJPRGYLUOK-UHFFFAOYSA-N
XLogP0.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid (CID 141400951) is 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid is O=C1NCC(C(=O)O)C2=C1C=CCC2.
What is the InChIKey of 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is DUVDEJPRGYLUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h2,4,8H,1,3,5H2,(H,11,12)(H,13,14).
What are the key properties of 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid?
1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3,4,5,6-tetrahydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 141400951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).