(1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate

C14H8N2O4 — CID 19841376

IUPAC(1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1cccnc1
InChIInChI=1S/C14H8N2O4/c17-12-10-5-1-2-6-11(10)13(18)16(12)20-14(19)9-4-3-7-15-8-9/h1-8H
InChIKeyKTRLESPFHQCRBX-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.45
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate

(1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate (PubChem CID 19841376) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate
PubChem CID19841376
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name(1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)c1cccnc1
InChIInChI=1S/C14H8N2O4/c17-12-10-5-1-2-6-11(10)13(18)16(12)20-14(19)9-4-3-7-15-8-9/h1-8H
InChIKeyKTRLESPFHQCRBX-UHFFFAOYSA-N
XLogP1.45
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.45
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

[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
3-Oxo-2-(pyridin-4-ylmethyl)isoindoline-4-carboxylic acid
CID 653954
(1,3-Dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
CID 9106946
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
Succinimidyl Nicotinate
CID 870586
2-[2-[4-(4-Fluorophenyl)-5-oxo-3-pyridin-4-yl-1,2-oxazol-2-yl]ethyl]isoindole-1,3-dione
CID 24853805
N-succinimidyl-5-iodo-3-pyridinecarboxylic acid
CID 125509
(2,5-Dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
CID 71308877
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(pyridin-3-yl)acetate
CID 165725262
1,3-Dioxo-2-(pyridin-3-ylmethyl)isoindoline-5-carboxylic acid
CID 791576
1-{2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]ethyl}-3-(ethoxycarbonyl)pyridinium
CID 853068
1,3-Dioxo-1H-benzo[DE]isoquinolin-2(3H)-YL nicotinate
CID 977616

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate (CID 19841376) is (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate is O=C(ON1C(=O)c2ccccc2C1=O)c1cccnc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate?
The InChIKey is KTRLESPFHQCRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-12-10-5-1-2-6-11(10)13(18)16(12)20-14(19)9-4-3-7-15-8-9/h1-8H.
What are the key properties of (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate?
(1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate has a molecular weight of 268.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) pyridine-3-carboxylate is sourced from PubChem (CID 19841376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).