2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid

C15H12N2O4 — CID 4033927

IUPAC2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
SMILESCNc1ccc2c3c(cccc13)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C15H12N2O4/c1-16-11-6-5-10-13-8(11)3-2-4-9(13)14(20)17(15(10)21)7-12(18)19/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyBQUZBVDYVBBQRD-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.56
Rot. Bonds3

About 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid

2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid (PubChem CID 4033927) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
PubChem CID4033927
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
SMILESCNc1ccc2c3c(cccc13)C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C15H12N2O4/c1-16-11-6-5-10-13-8(11)3-2-4-9(13)14(20)17(15(10)21)7-12(18)19/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyBQUZBVDYVBBQRD-UHFFFAOYSA-N
XLogP1.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 160954805
6-(methylamino)-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 19769371
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
6-(methylamino)-2-(2,2,6,6-tetramethylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 102332297

Frequently Asked Questions

What is the IUPAC name of 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid (CID 4033927) is 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid is CNc1ccc2c3c(cccc13)C(=O)N(CC(=O)O)C2=O.
What is the InChIKey of 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid?
The InChIKey is BQUZBVDYVBBQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-16-11-6-5-10-13-8(11)3-2-4-9(13)14(20)17(15(10)21)7-12(18)19/h2-6,16H,7H2,1H3,(H,18,19).
What are the key properties of 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid?
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid has a molecular weight of 284.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 4033927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).