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

C14H12N2O3 — CID 136894397

IUPAC(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
SMILESO=C1NC(C2CC2)=N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3/c17-14-10(15-13(16-14)9-2-3-9)5-8-1-4-11-12(6-8)19-7-18-11/h1,4-6,9H,2-3,7H2,(H,15,16,17)/b10-5+
InChIKeyZIIUMCZAESIUJP-BJMVGYQFSA-N
MW256.26 g/mol
LogP1.69
Rot. Bonds2

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

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one (PubChem CID 136894397) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
PubChem CID136894397
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
SMILESO=C1NC(C2CC2)=N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3/c17-14-10(15-13(16-14)9-2-3-9)5-8-1-4-11-12(6-8)19-7-18-11/h1,4-6,9H,2-3,7H2,(H,15,16,17)/b10-5+
InChIKeyZIIUMCZAESIUJP-BJMVGYQFSA-N
XLogP1.69
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyridin-4-yl-1H-imidazol-5-one
CID 136894404
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893293
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136895344
(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-cyclohexyl-1,3-oxazol-5-one
CID 6952318
(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136893396
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136894648
(4E)-2-cyclohexyl-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894294
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one
CID 135426502

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one (CID 136894397) is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one is O=C1NC(C2CC2)=N/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one?
The InChIKey is ZIIUMCZAESIUJP-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-14-10(15-13(16-14)9-2-3-9)5-8-1-4-11-12(6-8)19-7-18-11/h1,4-6,9H,2-3,7H2,(H,15,16,17)/b10-5+.
What are the key properties of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one?
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one has a molecular weight of 256.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one is sourced from PubChem (CID 136894397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).