2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid

C12H10N2O4 — CID 82366655

IUPAC2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESNC(=O)Cn1c(C(=O)O)cc2ccccc2c1=O
InChIInChI=1S/C12H10N2O4/c13-10(15)6-14-9(12(17)18)5-7-3-1-2-4-8(7)11(14)16/h1-5H,6H2,(H2,13,15)(H,17,18)
InChIKeyPMFVETJRKIGINS-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.19
Rot. Bonds3

About 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid

2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 82366655) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid
PubChem CID82366655
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESNC(=O)Cn1c(C(=O)O)cc2ccccc2c1=O
InChIInChI=1S/C12H10N2O4/c13-10(15)6-14-9(12(17)18)5-7-3-1-2-4-8(7)11(14)16/h1-5H,6H2,(H2,13,15)(H,17,18)
InChIKeyPMFVETJRKIGINS-UHFFFAOYSA-N
XLogP0.19
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
CID 82366688
2-methyl-1-oxoisoquinoline-3-carboxamide
CID 171701094
6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid
CID 82366705
2-(2-amino-6-oxophenanthridin-5-yl)acetamide
CID 82371136
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
CID 83203935
2-cyclopropyl-1-oxoisoquinoline-3-carboxamide
CID 171704244
2-ethyl-1-oxo-N-propan-2-ylisoquinoline-3-carboxamide
CID 171700993
2-(2-hydroxyindol-1-yl)acetamide
CID 150445707
2-[4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetamide
CID 8595292
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062
2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid (CID 82366655) is 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid is NC(=O)Cn1c(C(=O)O)cc2ccccc2c1=O.
What is the InChIKey of 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is PMFVETJRKIGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-10(15)6-14-9(12(17)18)5-7-3-1-2-4-8(7)11(14)16/h1-5H,6H2,(H2,13,15)(H,17,18).
What are the key properties of 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid?
2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 82366655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).