5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione

C14H12N2O4 — CID 64578974

IUPAC5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3ccc(CO)o3)ccc21
InChIInChI=1S/C14H12N2O4/c17-7-10-3-2-9(20-10)6-15-8-1-4-11-12(5-8)14(19)16-13(11)18/h1-5,15,17H,6-7H2,(H,16,18,19)
InChIKeyBKBWOXJQVGJBQT-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.27
Rot. Bonds4

About 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione

5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione (PubChem CID 64578974) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione
PubChem CID64578974
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3ccc(CO)o3)ccc21
InChIInChI=1S/C14H12N2O4/c17-7-10-3-2-9(20-10)6-15-8-1-4-11-12(5-8)14(19)16-13(11)18/h1-5,15,17H,6-7H2,(H,16,18,19)
InChIKeyBKBWOXJQVGJBQT-UHFFFAOYSA-N
XLogP1.27
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.27
H-Bond Donors ≤ 53
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 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione (CID 64578974) is 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione is O=C1NC(=O)c2cc(NCc3ccc(CO)o3)ccc21.
What is the InChIKey of 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
The InChIKey is BKBWOXJQVGJBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-7-10-3-2-9(20-10)6-15-8-1-4-11-12(5-8)14(19)16-13(11)18/h1-5,15,17H,6-7H2,(H,16,18,19).
What are the key properties of 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione has a molecular weight of 272.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 64578974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).