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

C14H9NO4 — CID 2120

IUPAC2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
InChIKeyGCUCIFQCGJIRNT-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.52
Rot. Bonds2

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

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid (PubChem CID 2120) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
PubChem CID2120
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
InChIKeyGCUCIFQCGJIRNT-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Virstatin
CID 145949
Scriptaid
CID 5186
N-Hydroxynaphthalimide
CID 82263
3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 10130246
2-Benzylisoquinoline-1,3,4-trione
CID 11357566
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
CID 2834390
1-(Naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16226845
2-Naphthalimidoethyl alcohol
CID 223681
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
2-(1,3-Dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
CID 576490

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid (CID 2120) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid is O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid?
The InChIKey is GCUCIFQCGJIRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17).
What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid?
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid has a molecular weight of 255.23 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 2120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).