2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione

C14H13N3O3 — CID 54234987

IUPAC2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)Cc1ncc[nH]1
InChIInChI=1S/C14H13N3O3/c18-9(7-12-15-5-6-16-12)8-17-13(19)10-3-1-2-4-11(10)14(17)20/h1-6,9,18H,7-8H2,(H,15,16)
InChIKeyQLXBULDWOYYEEK-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.61
Rot. Bonds4

About 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione

2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione (PubChem CID 54234987) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione
PubChem CID54234987
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)Cc1ncc[nH]1
InChIInChI=1S/C14H13N3O3/c18-9(7-12-15-5-6-16-12)8-17-13(19)10-3-1-2-4-11(10)14(17)20/h1-6,9,18H,7-8H2,(H,15,16)
InChIKeyQLXBULDWOYYEEK-UHFFFAOYSA-N
XLogP0.61
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
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-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione (CID 54234987) is 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(O)Cc1ncc[nH]1.
What is the InChIKey of 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione?
The InChIKey is QLXBULDWOYYEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-9(7-12-15-5-6-16-12)8-17-13(19)10-3-1-2-4-11(10)14(17)20/h1-6,9,18H,7-8H2,(H,15,16).
What are the key properties of 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione?
2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione has a molecular weight of 271.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(1H-imidazol-2-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 54234987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).