(1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate

C15H9ClN2O4 — CID 9106946

IUPAC(1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)nc1
InChIInChI=1S/C15H9ClN2O4/c16-12-6-5-9(7-17-12)15(21)22-8-18-13(19)10-3-1-2-4-11(10)14(18)20/h1-7H,8H2
InChIKeyPEROFUHHKMJSGA-UHFFFAOYSA-N
MW316.70 g/mol
LogP2.15
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate (PubChem CID 9106946) has the molecular formula C15H9ClN2O4 and a molecular weight of 316.70 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
PubChem CID9106946
Molecular FormulaC15H9ClN2O4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)nc1
InChIInChI=1S/C15H9ClN2O4/c16-12-6-5-9(7-17-12)15(21)22-8-18-13(19)10-3-1-2-4-11(10)14(18)20/h1-7H,8H2
InChIKeyPEROFUHHKMJSGA-UHFFFAOYSA-N
XLogP2.15
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R)-1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 168292960
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
1-(2,3-dihydro-1H-indol-1-yl)-1-oxopropan-2-yl 6-chloropyridine-3-carboxylate
CID 24686154
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 5176819
(E)-methyl 3-((4-chloro-2-oxo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-1-yl)methyl)benzoate
CID 54586675
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2428761
2-Chloro-3-pyridinecarboxylic acid [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester
CID 2429889
2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 4035890
2-Oxo-2-(phenylformamido)ethyl 6-chloropyridine-3-carboxylate
CID 16522588
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
(1,3-Dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
1-{2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]ethyl}-3-(ethoxycarbonyl)pyridinium
CID 853068

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate (CID 9106946) is (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)nc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate?
The InChIKey is PEROFUHHKMJSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4/c16-12-6-5-9(7-17-12)15(21)22-8-18-13(19)10-3-1-2-4-11(10)14(18)20/h1-7H,8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate has a molecular weight of 316.70 g/mol, XLogP of 2.15, 3 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)methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 9106946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).