(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate

C18H10N2O4 — CID 4108778

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccncc1
InChIInChI=1S/C18H10N2O4/c21-16-13-5-1-3-11-4-2-6-14(15(11)13)17(22)20(16)24-18(23)12-7-9-19-10-8-12/h1-10H
InChIKeyKEMCODWZXLTKMP-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.60
Rot. Bonds2

About (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate

(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate (PubChem CID 4108778) 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-4-carboxylate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate
PubChem CID4108778
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccncc1
InChIInChI=1S/C18H10N2O4/c21-16-13-5-1-3-11-4-2-6-14(15(11)13)17(22)20(16)24-18(23)12-7-9-19-10-8-12/h1-10H
InChIKeyKEMCODWZXLTKMP-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'}

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 2851703
[4-(Naphthalene-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 787271
5-(Pyridin-4-yl)-1-naphthoic Acid
CID 22118910
2-(Pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2851045
2-Pyridin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 971219
6-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(pyridin-3-ylmethyl)hexanamide
CID 3727149
phenyl(2-pyridinyl)methanone O-1-naphthoyloxime
CID 5507230
2-(2-Pyridin-2-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 305345
Sodium 5-pyridin-3-ylbenzo[h]isoquinoline-8-carboxylate
CID 137463998
CID 137464086
CID 137464086
CID 137464096
CID 137464096
Sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
CID 137464131

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate (CID 4108778) is (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate is O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccncc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate?
The InChIKey is KEMCODWZXLTKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4/c21-16-13-5-1-3-11-4-2-6-14(15(11)13)17(22)20(16)24-18(23)12-7-9-19-10-8-12/h1-10H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-carboxylate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) pyridine-4-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-4-carboxylate is sourced from PubChem (CID 4108778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).