2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C12H11N3O3 — CID 171445902

IUPAC2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1Cc1cnc[nH]1
InChIInChI=1S/C12H11N3O3/c16-11-9-7-1-2-8(18-7)10(9)12(17)15(11)4-6-3-13-5-14-6/h1-3,5,7-10H,4H2,(H,13,14)
InChIKeyNCMOWFYMEPZUBM-UHFFFAOYSA-N
MW245.24 g/mol
LogP-0.15
Rot. Bonds2

About 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 171445902) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID171445902
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1Cc1cnc[nH]1
InChIInChI=1S/C12H11N3O3/c16-11-9-7-1-2-8(18-7)10(9)12(17)15(11)4-6-3-13-5-14-6/h1-3,5,7-10H,4H2,(H,13,14)
InChIKeyNCMOWFYMEPZUBM-UHFFFAOYSA-N
XLogP-0.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 171445902) is 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3C=CC(O3)C2C(=O)N1Cc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NCMOWFYMEPZUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-11-9-7-1-2-8(18-7)10(9)12(17)15(11)4-6-3-13-5-14-6/h1-3,5,7-10H,4H2,(H,13,14).
What are the key properties of 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 245.24 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 171445902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).