2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione

C15H12N2O3 — CID 19701891

IUPAC2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C15H12N2O3/c1-20-13-7-6-10(8-16-13)9-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,9H2,1H3
InChIKeyLITOUFMDGDTEQL-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.89
Rot. Bonds3

About 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione

2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione (PubChem CID 19701891) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione
PubChem CID19701891
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C15H12N2O3/c1-20-13-7-6-10(8-16-13)9-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,9H2,1H3
InChIKeyLITOUFMDGDTEQL-UHFFFAOYSA-N
XLogP1.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione (CID 19701891) is 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3ccccc3C2=O)cn1.
What is the InChIKey of 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione?
The InChIKey is LITOUFMDGDTEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-20-13-7-6-10(8-16-13)9-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,9H2,1H3.
What are the key properties of 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione?
2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione has a molecular weight of 268.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-pyridinyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 19701891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).