(4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one

C17H13N3O3 — CID 135909380

IUPAC(4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Nc2ccccc2)=N/C1=C/c1ccc2c(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/h1-9H,10H2,(H2,18,19,20,21)/b13-8+
InChIKeyPGPHHJBZEGSUNE-MDWZMJQESA-N
MW307.31 g/mol
LogP2.35
Rot. Bonds2

About (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one

(4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (PubChem CID 135909380) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
PubChem CID135909380
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(Nc2ccccc2)=N/C1=C/c1ccc2c(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/h1-9H,10H2,(H2,18,19,20,21)/b13-8+
InChIKeyPGPHHJBZEGSUNE-MDWZMJQESA-N
XLogP2.35
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (CID 135909380) is (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one is O=C1NC(Nc2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is PGPHHJBZEGSUNE-MDWZMJQESA-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/h1-9H,10H2,(H2,18,19,20,21)/b13-8+.
What are the key properties of (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 307.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135909380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).