5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one

C12H11N3O3 — CID 162938933

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc3c(c2)OCO3)N1C
InChIInChI=1S/C12H11N3O3/c1-15-8(11(16)14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14,16)
InChIKeyPWMMZSKORREWPB-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.75
Rot. Bonds1

About 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one (PubChem CID 162938933) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
PubChem CID162938933
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc3c(c2)OCO3)N1C
InChIInChI=1S/C12H11N3O3/c1-15-8(11(16)14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14,16)
InChIKeyPWMMZSKORREWPB-UHFFFAOYSA-N
XLogP0.75
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-imino-1-methylimidazolidin-4-one
CID 157483487
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
2-imino-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]imidazolidin-4-one
CID 171128297
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide
CID 6054669
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethylimino-3-methylimidazolidin-4-one
CID 135907689
5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-fluorobenzoyl)-2-sulfanylideneimidazolidin-4-one
CID 1418142
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one (CID 162938933) is 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc3c(c2)OCO3)N1C.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one?
The InChIKey is PWMMZSKORREWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-15-8(11(16)14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14,16).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one has a molecular weight of 245.24 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one is sourced from PubChem (CID 162938933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).