4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate

C18H16N2O4 — CID 18074643

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIInChI=1S/C18H16N2O4/c21-16-13-7-1-2-8-14(13)17(22)20(16)11-5-6-12-24-18(23)15-9-3-4-10-19-15/h1-4,7-10H,5-6,11-12H2
InChIKeyREPUQUUKXVDSJM-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.31
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate (PubChem CID 18074643) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
PubChem CID18074643
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIInChI=1S/C18H16N2O4/c21-16-13-7-1-2-8-14(13)17(22)20(16)11-5-6-12-24-18(23)15-9-3-4-10-19-15/h1-4,7-10H,5-6,11-12H2
InChIKeyREPUQUUKXVDSJM-UHFFFAOYSA-N
XLogP2.31
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
CID 4556705
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
CID 16524312
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515071

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate (CID 18074643) is 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccccn1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate?
The InChIKey is REPUQUUKXVDSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16-13-7-1-2-8-14(13)17(22)20(16)11-5-6-12-24-18(23)15-9-3-4-10-19-15/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate is sourced from PubChem (CID 18074643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).