(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate

C18H10N2O4 — CID 977616

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1cccnc1
InChIInChI=1S/C18H10N2O4/c21-16-13-7-1-4-11-5-2-8-14(15(11)13)17(22)20(16)24-18(23)12-6-3-9-19-10-12/h1-10H
InChIKeyOVCQMPLKPZAHFN-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.60
Rot. Bonds2

About (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate

(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate (PubChem CID 977616) has the molecular formula C18H10N2O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate
PubChem CID977616
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1cccnc1
InChIInChI=1S/C18H10N2O4/c21-16-13-7-1-4-11-5-2-8-14(15(11)13)17(22)20(16)24-18(23)12-6-3-9-19-10-12/h1-10H
InChIKeyOVCQMPLKPZAHFN-UHFFFAOYSA-N
XLogP2.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2851045
phenyl(2-pyridinyl)methanone O-1-naphthoyloxime
CID 5507230
Sodium 5-pyridin-3-ylbenzo[h]isoquinoline-8-carboxylate
CID 137463998
Sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
CID 137464131
N'-[(naphthalen-1-ylcarbonyl)oxy]pyridine-3-carboximidamide
CID 9587550
N'-[(naphthalen-1-ylcarbonyl)oxy]pyridine-4-carboximidamide
CID 9620329
2-(isonicotinoyloxy)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 4108778
1,3-Dihydro-1,3-dioxo-2H-isoindol-2-YL 3-pyridinecarboxylate
CID 19841376
1-Naphthalenecarboxylic acid [[phenyl(2-pyridinyl)methylidene]amino] ester
CID 1341620
[[Amino(pyridin-4-yl)methylidene]amino] naphthalene-1-carboxylate
CID 1859924
[[Amino(pyridin-3-yl)methylidene]amino] naphthalene-1-carboxylate
CID 2943655
3-(4-pyridinyl)propyl 3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoate
CID 2867033

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate (CID 977616) is (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate is O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1cccnc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate?
The InChIKey is OVCQMPLKPZAHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4/c21-16-13-7-1-4-11-5-2-8-14(15(11)13)17(22)20(16)24-18(23)12-6-3-9-19-10-12/h1-10H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-3-carboxylate is sourced from PubChem (CID 977616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).