(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one

C18H15N3O3 — CID 56676630

IUPAC(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIInChI=1S/C18H15N3O3/c1-21-17(22)14(20-18(21)19-13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)/b14-9-
InChIKeyOQGLPYHETIJRBX-ZROIWOOFSA-N
MW321.34 g/mol
LogP2.70
Rot. Bonds2

About (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one

(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one (PubChem CID 56676630) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one
PubChem CID56676630
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIInChI=1S/C18H15N3O3/c1-21-17(22)14(20-18(21)19-13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)/b14-9-
InChIKeyOQGLPYHETIJRBX-ZROIWOOFSA-N
XLogP2.70
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
The IUPAC name of (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one (CID 56676630) is (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one.
What is the SMILES notation for (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
The canonical SMILES for (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one is CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1.
What is the InChIKey of (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
The InChIKey is OQGLPYHETIJRBX-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-21-17(22)14(20-18(21)19-13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)/b14-9-.
What are the key properties of (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one?
(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one has a molecular weight of 321.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one is sourced from PubChem (CID 56676630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).