(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one

C16H16N2O3 — CID 102535368

IUPAC(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
SMILESO=C1C(=C2NCCN2)CC/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3/c19-15-11(2-3-12(15)16-17-5-6-18-16)7-10-1-4-13-14(8-10)21-9-20-13/h1,4,7-8,17-18H,2-3,5-6,9H2/b11-7+
InChIKeyJNZCXXUVYWSJCP-YRNVUSSQSA-N
MW284.32 g/mol
LogP1.57
Rot. Bonds1

About (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one

(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one (PubChem CID 102535368) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
PubChem CID102535368
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
SMILESO=C1C(=C2NCCN2)CC/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O3/c19-15-11(2-3-12(15)16-17-5-6-18-16)7-10-1-4-13-14(8-10)21-9-20-13/h1,4,7-8,17-18H,2-3,5-6,9H2/b11-7+
InChIKeyJNZCXXUVYWSJCP-YRNVUSSQSA-N
XLogP1.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3-chlorophenyl)methylidene]-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535370
(2E)-2-[(3-fluorophenyl)methylidene]-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535378
2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 54086101
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
2-benzylidene-6-imidazolidin-2-ylidenecyclohexan-1-one
CID 75950629
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one?
The IUPAC name of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one (CID 102535368) is (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one.
What is the SMILES notation for (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one?
The canonical SMILES for (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one is O=C1C(=C2NCCN2)CC/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one?
The InChIKey is JNZCXXUVYWSJCP-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15-11(2-3-12(15)16-17-5-6-18-16)7-10-1-4-13-14(8-10)21-9-20-13/h1,4,7-8,17-18H,2-3,5-6,9H2/b11-7+.
What are the key properties of (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one?
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one has a molecular weight of 284.32 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one is sourced from PubChem (CID 102535368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).