ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate

C17H12Cl2N2O4 — CID 122609413

IUPACethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N2O4/c1-2-25-17(24)14-13(19)12(18)7-9(20-14)8-21-15(22)10-5-3-4-6-11(10)16(21)23/h3-7H,2,8H2,1H3
InChIKeyMWWIIOPISNAKPM-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.36
Rot. Bonds4

About ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate

ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate (PubChem CID 122609413) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate
PubChem CID122609413
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Nameethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N2O4/c1-2-25-17(24)14-13(19)12(18)7-9(20-14)8-21-15(22)10-5-3-4-6-11(10)16(21)23/h3-7H,2,8H2,1H3
InChIKeyMWWIIOPISNAKPM-UHFFFAOYSA-N
XLogP3.36
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.36
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

ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate
CID 122609536
ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane
CID 145166995
ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
CID 178053172
[4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-2-pyridinyl] carbamate
CID 175184311
ethyl 3,4-dichloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134669240
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904818
diethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70603476
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate
CID 3959049
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate
CID 54089339
ethyl 5-(2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 22437391
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate (CID 122609413) is ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate is CCOC(=O)c1nc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1Cl.
What is the InChIKey of ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate?
The InChIKey is MWWIIOPISNAKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-2-25-17(24)14-13(19)12(18)7-9(20-14)8-21-15(22)10-5-3-4-6-11(10)16(21)23/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate?
ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate has a molecular weight of 379.20 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 122609413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).