3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid

C10H11NO3 — CID 14494727

IUPAC3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C10H11NO3/c12-9-8(10(13)14)7-4-2-1-3-6(7)5-11-9/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyLYPCWRRGOYPJLZ-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.95
Rot. Bonds1

About 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid

3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 14494727) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid
PubChem CID14494727
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C10H11NO3/c12-9-8(10(13)14)7-4-2-1-3-6(7)5-11-9/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyLYPCWRRGOYPJLZ-UHFFFAOYSA-N
XLogP0.95
TPSA70.16 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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid (CID 14494727) is 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid is O=C(O)c1c2c(c[nH]c1=O)CCCC2.
What is the InChIKey of 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is LYPCWRRGOYPJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c12-9-8(10(13)14)7-4-2-1-3-6(7)5-11-9/h5H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid?
3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 14494727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).