2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate

C16H11ClN2O4 — CID 8905768

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(Cl)ccn1
InChIInChI=1S/C16H11ClN2O4/c17-10-5-6-18-13(9-10)16(22)23-8-7-19-14(20)11-3-1-2-4-12(11)15(19)21/h1-6,9H,7-8H2
InChIKeyTYZJLOGUQZKPTN-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.19
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate (PubChem CID 8905768) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate
PubChem CID8905768
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(Cl)ccn1
InChIInChI=1S/C16H11ClN2O4/c17-10-5-6-18-13(9-10)16(22)23-8-7-19-14(20)11-3-1-2-4-12(11)15(19)21/h1-6,9H,7-8H2
InChIKeyTYZJLOGUQZKPTN-UHFFFAOYSA-N
XLogP2.19
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate (CID 8905768) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(Cl)ccn1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate?
The InChIKey is TYZJLOGUQZKPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c17-10-5-6-18-13(9-10)16(22)23-8-7-19-14(20)11-3-1-2-4-12(11)15(19)21/h1-6,9H,7-8H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate has a molecular weight of 330.73 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).