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

C18H15ClN2O4 — CID 46790903

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cccnc1Cl
InChIInChI=1S/C18H15ClN2O4/c19-15-14(8-5-9-20-15)18(24)25-11-4-3-10-21-16(22)12-6-1-2-7-13(12)17(21)23/h1-2,5-9H,3-4,10-11H2
InChIKeyIWPFLGKQHQLTQJ-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.97
Rot. Bonds6

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

4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate (PubChem CID 46790903) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
PubChem CID46790903
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cccnc1Cl
InChIInChI=1S/C18H15ClN2O4/c19-15-14(8-5-9-20-15)18(24)25-11-4-3-10-21-16(22)12-6-1-2-7-13(12)17(21)23/h1-2,5-9H,3-4,10-11H2
InChIKeyIWPFLGKQHQLTQJ-UHFFFAOYSA-N
XLogP2.97
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-ethoxypyridine-3-carboxylate
CID 16524312
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
butyl 2-chloropyridine-3-carboxylate
CID 11310412
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515071
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate
CID 56806397
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
CID 46811990
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxylate
CID 33226222
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate (CID 46790903) is 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cccnc1Cl.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate?
The InChIKey is IWPFLGKQHQLTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-15-14(8-5-9-20-15)18(24)25-11-4-3-10-21-16(22)12-6-1-2-7-13(12)17(21)23/h1-2,5-9H,3-4,10-11H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate has a molecular weight of 358.78 g/mol, XLogP of 2.97, 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 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 46790903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).