1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

C10H9NO3 — CID 53399149

IUPAC1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C1NCC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H9NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-4,8H,5H2,(H,11,12)(H,13,14)
InChIKeyNUKMVZOGJJLXBA-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.60
Rot. Bonds1

About 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 53399149) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID53399149
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C1NCC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H9NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-4,8H,5H2,(H,11,12)(H,13,14)
InChIKeyNUKMVZOGJJLXBA-UHFFFAOYSA-N
XLogP0.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (CID 53399149) is 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is O=C1NCC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is NUKMVZOGJJLXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-4,8H,5H2,(H,11,12)(H,13,14).
What are the key properties of 1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 0.60, 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-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 53399149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).