2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid

C12H12N2O4 — CID 115141312

IUPAC2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid
SMILESNCc1ccc2c(c1)CCC(=O)N2C(=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-6-7-1-3-9-8(5-7)2-4-10(15)14(9)11(16)12(17)18/h1,3,5H,2,4,6,13H2,(H,17,18)
InChIKeyXFUWFGRVNRJAQO-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.04
Rot. Bonds1

About 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid

2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid (PubChem CID 115141312) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid
PubChem CID115141312
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid
SMILESNCc1ccc2c(c1)CCC(=O)N2C(=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-6-7-1-3-9-8(5-7)2-4-10(15)14(9)11(16)12(17)18/h1,3,5H,2,4,6,13H2,(H,17,18)
InChIKeyXFUWFGRVNRJAQO-UHFFFAOYSA-N
XLogP0.04
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190559
3-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-3-oxopropanenitrile
CID 115173082
1-(2-amino-3-hydroxypropanoyl)-6-(aminomethyl)-3,4-dihydroquinolin-2-one
CID 115179854
6-(aminomethyl)-1-[2-(ethylamino)acetyl]-3,4-dihydroquinolin-2-one
CID 115157885
6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
CID 115227916
6-(methylaminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylic acid
CID 115170974
6-[2-(methylamino)ethyl]-2-oxo-3,4-dihydroquinoline-1-carbohydrazide
CID 115193038
methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
CID 115233425
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoic acid
CID 82116153
5-(aminomethyl)-1-(4-amino-3-methylbutanoyl)-3H-indol-2-one
CID 115156370
6-(aminomethyl)-1-[2-methyl-2-(methylamino)propyl]-3,4-dihydroquinolin-2-one
CID 115222243
6-(aminomethyl)-1-[2-(aminomethyl)butyl]-3,4-dihydroquinolin-2-one
CID 115251457

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid (CID 115141312) is 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid is NCc1ccc2c(c1)CCC(=O)N2C(=O)C(=O)O.
What is the InChIKey of 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid?
The InChIKey is XFUWFGRVNRJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-6-7-1-3-9-8(5-7)2-4-10(15)14(9)11(16)12(17)18/h1,3,5H,2,4,6,13H2,(H,17,18).
What are the key properties of 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid?
2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid has a molecular weight of 248.24 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 115141312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).