5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one

C17H13N3O3 — CID 135566559

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one
SMILESO=C1N/C(=N\c2ccccc2)N=C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)
InChIKeyZDINVWCJHPMIKS-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.22
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one

5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one (PubChem CID 135566559) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one
PubChem CID135566559
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one
SMILESO=C1N/C(=N\c2ccccc2)N=C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)
InChIKeyZDINVWCJHPMIKS-UHFFFAOYSA-N
XLogP2.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one (CID 135566559) is 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one is O=C1N/C(=N\c2ccccc2)N=C1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one?
The InChIKey is ZDINVWCJHPMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one?
5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one has a molecular weight of 307.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-2-phenyliminoimidazol-4-one is sourced from PubChem (CID 135566559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).