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

C16H11N3O3 — CID 136894404

IUPAC(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
SMILESO=C1NC(c2ccncc2)=N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11N3O3/c20-16-12(18-15(19-16)11-3-5-17-6-4-11)7-10-1-2-13-14(8-10)22-9-21-13/h1-8H,9H2,(H,18,19,20)/b12-7+
InChIKeyFIKQWJYNXQICLM-KPKJPENVSA-N
MW293.28 g/mol
LogP1.73
Rot. Bonds2

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

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one (PubChem CID 136894404) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
PubChem CID136894404
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
SMILESO=C1NC(c2ccncc2)=N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11N3O3/c20-16-12(18-15(19-16)11-3-5-17-6-4-11)7-10-1-2-13-14(8-10)22-9-21-13/h1-8H,9H2,(H,18,19,20)/b12-7+
InChIKeyFIKQWJYNXQICLM-KPKJPENVSA-N
XLogP1.73
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.73
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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Related Compounds

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
CID 135519720
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
CID 18527679
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
CID 136894365
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136895677
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894254
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
CID 136894948
(4E)-2-pyridin-4-yl-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893246
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894363
(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
CID 136894359
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-pyridin-4-yl-1H-imidazol-5-one
CID 136895732

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one (CID 136894404) is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one is O=C1NC(c2ccncc2)=N/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one?
The InChIKey is FIKQWJYNXQICLM-KPKJPENVSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-16-12(18-15(19-16)11-3-5-17-6-4-11)7-10-1-2-13-14(8-10)22-9-21-13/h1-8H,9H2,(H,18,19,20)/b12-7+.
What are the key properties of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one?
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one has a molecular weight of 293.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one is sourced from PubChem (CID 136894404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).