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

C10H9NO3 — CID 135742200

IUPAC3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C1Cc2cc(C(=O)O)ccc2CN1
InChIInChI=1S/C10H9NO3/c12-9-4-8-3-6(10(13)14)1-2-7(8)5-11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)
InChIKeyXEWPMORYHHWESK-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.56
Rot. Bonds1

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

3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 135742200) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID135742200
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C1Cc2cc(C(=O)O)ccc2CN1
InChIInChI=1S/C10H9NO3/c12-9-4-8-3-6(10(13)14)1-2-7(8)5-11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)
InChIKeyXEWPMORYHHWESK-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-iodo-2,4-dihydro-1H-isoquinolin-3-one
CID 143496799
bis(1-oxo-2,3-dihydroisoindole-5-carboxylic acid);1,3-xylene
CID 67161210
2,6-dioxospiro[1,3-diazinane-4,2'-1,3-dihydroindene]-5'-carboxylic acid
CID 143403203
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
CID 101463764
CID 163987538
CID 163987538
2,3-dihydro-1H-isoindole-5-carboxylic acid;furan
CID 146222356
5,8-dihydronaphthalene-2-carboxylic acid
CID 70557136
1,1,2,2-tetramethyl-3H-indene-5-carboxylic acid
CID 67941852
(6R)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylic acid
CID 122616298
7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 10264190
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 135742200) is 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid is O=C1Cc2cc(C(=O)O)ccc2CN1.
What is the InChIKey of 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is XEWPMORYHHWESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-9-4-8-3-6(10(13)14)1-2-7(8)5-11-9/h1-3H,4-5H2,(H,11,12)(H,13,14).
What are the key properties of 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid?
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 135742200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).